5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene

C228H147N27 — CID 89303910

IUPAC5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4cc6c(cc43)c3c(n6-c4ccccc4)CCC=C3)N(c3ccc(-c4nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(C9=CC=CCC9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(-c9ccccc9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)n4)cc3)C3=Cc4c(n(C6C=CC=CC6)c6cc7c8ccccc8n(C8C=CC=CC8)c7cc46)CC35)n2)=C1
InChIInChI=1S/C228H147N27/c1-16-58-136(59-17-1)220-232-221(137-60-18-2-19-61-137)236-226(235-220)253-211-115-166-160-91-49-55-97-190(160)244(148-76-34-10-35-77-148)196(166)127-181(211)184-130-208-178(133-214(184)253)175-121-202-172(169-118-193-163(112-199(169)247(202)151-82-40-13-41-83-151)157-88-46-52-94-187(157)241(193)145-70-28-7-29-71-145)124-205(175)250(208)154-106-100-142(101-107-154)217-229-218(143-102-108-155(109-103-143)251-206-125-173-170-119-194-164(158-89-47-53-95-188(158)242(194)146-72-30-8-31-73-146)113-200(170)248(152-84-42-14-43-85-152)203(173)122-176(206)179-134-215-185(131-209(179)251)182-128-197-167(161-92-50-56-98-191(161)245(197)149-78-36-11-37-79-149)116-212(182)254(215)227-237-222(138-62-20-3-21-63-138)233-223(238-227)139-64-22-4-23-65-139)231-219(230-217)144-104-110-156(111-105-144)252-207-126-174-171-120-195-165(159-90-48-54-96-189(159)243(195)147-74-32-9-33-75-147)114-201(171)249(153-86-44-15-45-87-153)204(174)123-177(207)180-135-216-186(132-210(180)252)183-129-198-168(162-93-51-57-99-192(162)246(198)150-80-38-12-39-81-150)117-213(183)255(216)228-239-224(140-66-24-5-25-67-140)234-225(240-228)141-68-26-6-27-69-141/h1-22,24-26,28-56,58-64,66-68,70-74,76-86,88-98,100-122,124-135,147,153,177H,23,27,57,65,69,75,87,99,123H2
InChIKeyOZCVUZWYYJDKNF-UHFFFAOYSA-N
MW3264.87 g/mol
LogP55.54
Rot. Bonds24

About 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene

5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene (PubChem CID 89303910) has the molecular formula C228H147N27 and a molecular weight of 3264.87 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene.

Molecular Properties

Compound Name5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene
PubChem CID89303910
Molecular FormulaC228H147N27
Molecular Weight3264.87 g/mol
Exact Mass3262.23
IUPAC Name5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4cc6c(cc43)c3c(n6-c4ccccc4)CCC=C3)N(c3ccc(-c4nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(C9=CC=CCC9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(-c9ccccc9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)n4)cc3)C3=Cc4c(n(C6C=CC=CC6)c6cc7c8ccccc8n(C8C=CC=CC8)c7cc46)CC35)n2)=C1
InChIInChI=1S/C228H147N27/c1-16-58-136(59-17-1)220-232-221(137-60-18-2-19-61-137)236-226(235-220)253-211-115-166-160-91-49-55-97-190(160)244(148-76-34-10-35-77-148)196(166)127-181(211)184-130-208-178(133-214(184)253)175-121-202-172(169-118-193-163(112-199(169)247(202)151-82-40-13-41-83-151)157-88-46-52-94-187(157)241(193)145-70-28-7-29-71-145)124-205(175)250(208)154-106-100-142(101-107-154)217-229-218(143-102-108-155(109-103-143)251-206-125-173-170-119-194-164(158-89-47-53-95-188(158)242(194)146-72-30-8-31-73-146)113-200(170)248(152-84-42-14-43-85-152)203(173)122-176(206)179-134-215-185(131-209(179)251)182-128-197-167(161-92-50-56-98-191(161)245(197)149-78-36-11-37-79-149)116-212(182)254(215)227-237-222(138-62-20-3-21-63-138)233-223(238-227)139-64-22-4-23-65-139)231-219(230-217)144-104-110-156(111-105-144)252-207-126-174-171-120-195-165(159-90-48-54-96-189(159)243(195)147-74-32-9-33-75-147)114-201(171)249(153-86-44-15-45-87-153)204(174)123-177(207)180-135-216-186(132-210(180)252)183-129-198-168(162-93-51-57-99-192(162)246(198)150-80-38-12-39-81-150)117-213(183)255(216)228-239-224(140-66-24-5-25-67-140)234-225(240-228)141-68-26-6-27-69-141/h1-22,24-26,28-56,58-64,66-68,70-74,76-86,88-98,100-122,124-135,147,153,177H,23,27,57,65,69,75,87,99,123H2
InChIKeyOZCVUZWYYJDKNF-UHFFFAOYSA-N
XLogP55.54
TPSA226.94 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms255
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003264.87
LogP ≤ 555.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene?
The IUPAC name of 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene (CID 89303910) is 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene.
What is the SMILES notation for 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene?
The canonical SMILES for 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene is C1=CCCC(c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4cc6c(cc43)c3c(n6-c4ccccc4)CCC=C3)N(c3ccc(-c4nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(C9=CC=CCC9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)nc(-c6ccc(-n7c8cc9c%10cc%11c(cc%10n(-c%10ccccc%10)c9cc8c8cc9c(cc87)c7cc8c(cc7n9-c7nc(-c9ccccc9)nc(-c9ccccc9)n7)c7ccccc7n8-c7ccccc7)c7ccccc7n%11-c7ccccc7)cc6)n4)cc3)C3=Cc4c(n(C6C=CC=CC6)c6cc7c8ccccc8n(C8C=CC=CC8)c7cc46)CC35)n2)=C1.
What is the InChIKey of 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene?
The InChIKey is OZCVUZWYYJDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C228H147N27/c1-16-58-136(59-17-1)220-232-221(137-60-18-2-19-61-137)236-226(235-220)253-211-115-166-160-91-49-55-97-190(160)244(148-76-34-10-35-77-148)196(166)127-181(211)184-130-208-178(133-214(184)253)175-121-202-172(169-118-193-163(112-199(169)247(202)151-82-40-13-41-83-151)157-88-46-52-94-187(157)241(193)145-70-28-7-29-71-145)124-205(175)250(208)154-106-100-142(101-107-154)217-229-218(143-102-108-155(109-103-143)251-206-125-173-170-119-194-164(158-89-47-53-95-188(158)242(194)146-72-30-8-31-73-146)113-200(170)248(152-84-42-14-43-85-152)203(173)122-176(206)179-134-215-185(131-209(179)251)182-128-197-167(161-92-50-56-98-191(161)245(197)149-78-36-11-37-79-149)116-212(182)254(215)227-237-222(138-62-20-3-21-63-138)233-223(238-227)139-64-22-4-23-65-139)231-219(230-217)144-104-110-156(111-105-144)252-207-126-174-171-120-195-165(159-90-48-54-96-189(159)243(195)147-74-32-9-33-75-147)114-201(171)249(153-86-44-15-45-87-153)204(174)123-177(207)180-135-216-186(132-210(180)252)183-129-198-168(162-93-51-57-99-192(162)246(198)150-80-38-12-39-81-150)117-213(183)255(216)228-239-224(140-66-24-5-25-67-140)234-225(240-228)141-68-26-6-27-69-141/h1-22,24-26,28-56,58-64,66-68,70-74,76-86,88-98,100-122,124-135,147,153,177H,23,27,57,65,69,75,87,99,123H2.
What are the key properties of 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene?
5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene has a molecular weight of 3264.87 g/mol, XLogP of 55.54, 24 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene is sourced from PubChem (CID 89303910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).