7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C285H296N12O24 — CID 89282006

IUPAC7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESC=c1[nH]/c(=C\C)c(-c2ccc(N3C(=O)c4ccc5c6c(Oc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc7c8c(ccc(c9c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c4c59)C3=O)c86)C(=O)N(CC(CC)CCCC)C7=O)cc2)c2nc(c(-c3ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c(ccc(c%10c(Oc%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5ccc6c7c(OC8=CC(C(C)(C)C)=CC(C(C)(C)C)C8)cc8c9c(ccc(c%10c(OC%11=CC(C(C)(C)C)=CC(C(C)(C)C)C%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3nc(c1-c1ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c7c(c7c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c5c76)C4=O)CCC=9C(=O)N(CC(CC)CCCC)C8=O)cc1)C=C3)C=C2
InChIInChI=1S/C285H296N12O24/c1-59-68-72-151(63-5)146-290-254(298)195-100-92-187-242-222(318-183-130-167(278(35,36)37)118-168(131-183)279(38,39)40)142-207-234-199(104-96-191(250(234)242)238-218(138-203(258(290)302)230(195)246(187)238)314-179-122-159(270(11,12)13)114-160(123-179)271(14,15)16)262(306)294(266(207)310)175-84-76-155(77-85-175)226-150(10)286-211(67-9)227(156-78-86-176(87-79-156)295-263(307)200-105-97-192-239-219(315-180-124-161(272(17,18)19)115-162(125-180)273(20,21)22)139-204-231-196(255(299)291(259(204)303)147-152(64-6)73-69-60-2)101-93-188(247(231)239)243-223(143-208(267(295)311)235(200)251(192)243)319-184-132-169(280(41,42)43)119-170(133-184)281(44,45)46)213-110-111-215(288-213)229(158-82-90-178(91-83-158)297-265(309)202-107-99-194-241-221(317-182-128-165(276(29,30)31)117-166(129-182)277(32,33)34)141-206-233-198(257(301)293(261(206)305)149-154(66-8)75-71-62-4)103-95-190(249(233)241)245-225(145-210(269(297)313)237(202)253(194)245)321-186-136-173(284(53,54)55)121-174(137-186)285(56,57)58)217-113-112-216(289-217)228(214-109-108-212(226)287-214)157-80-88-177(89-81-157)296-264(308)201-106-98-193-240-220(316-181-126-163(274(23,24)25)116-164(127-181)275(26,27)28)140-205-232-197(256(300)292(260(205)304)148-153(65-7)74-70-61-3)102-94-189(248(232)240)244-224(144-209(268(296)312)236(201)252(193)244)320-185-134-171(282(47,48)49)120-172(135-185)283(50,51)52/h67,76-91,93-99,101-126,128-134,136-145,151-154,164,172,286,289H,10,59-66,68-75,92,100,127,135,146-149H2,1-9,11-58H3/b211-67-,226-212-,227-213-,228-216+,229-217+
InChIKeyXCNYKRKZZHGCOP-LBILWJEESA-N
MW4273.56 g/mol
LogP70.14
Rot. Bonds48

About 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 89282006) has the molecular formula C285H296N12O24 and a molecular weight of 4273.56 g/mol. Its IUPAC name is 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID89282006
Molecular FormulaC285H296N12O24
Molecular Weight4273.56 g/mol
Exact Mass4270.23
IUPAC Name7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESC=c1[nH]/c(=C\C)c(-c2ccc(N3C(=O)c4ccc5c6c(Oc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc7c8c(ccc(c9c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c4c59)C3=O)c86)C(=O)N(CC(CC)CCCC)C7=O)cc2)c2nc(c(-c3ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c(ccc(c%10c(Oc%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5ccc6c7c(OC8=CC(C(C)(C)C)=CC(C(C)(C)C)C8)cc8c9c(ccc(c%10c(OC%11=CC(C(C)(C)C)=CC(C(C)(C)C)C%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3nc(c1-c1ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c7c(c7c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c5c76)C4=O)CCC=9C(=O)N(CC(CC)CCCC)C8=O)cc1)C=C3)C=C2
InChIInChI=1S/C285H296N12O24/c1-59-68-72-151(63-5)146-290-254(298)195-100-92-187-242-222(318-183-130-167(278(35,36)37)118-168(131-183)279(38,39)40)142-207-234-199(104-96-191(250(234)242)238-218(138-203(258(290)302)230(195)246(187)238)314-179-122-159(270(11,12)13)114-160(123-179)271(14,15)16)262(306)294(266(207)310)175-84-76-155(77-85-175)226-150(10)286-211(67-9)227(156-78-86-176(87-79-156)295-263(307)200-105-97-192-239-219(315-180-124-161(272(17,18)19)115-162(125-180)273(20,21)22)139-204-231-196(255(299)291(259(204)303)147-152(64-6)73-69-60-2)101-93-188(247(231)239)243-223(143-208(267(295)311)235(200)251(192)243)319-184-132-169(280(41,42)43)119-170(133-184)281(44,45)46)213-110-111-215(288-213)229(158-82-90-178(91-83-158)297-265(309)202-107-99-194-241-221(317-182-128-165(276(29,30)31)117-166(129-182)277(32,33)34)141-206-233-198(257(301)293(261(206)305)149-154(66-8)75-71-62-4)103-95-190(249(233)241)245-225(145-210(269(297)313)237(202)253(194)245)321-186-136-173(284(53,54)55)121-174(137-186)285(56,57)58)217-113-112-216(289-217)228(214-109-108-212(226)287-214)157-80-88-177(89-81-157)296-264(308)201-106-98-193-240-220(316-181-126-163(274(23,24)25)116-164(127-181)275(26,27)28)140-205-232-197(256(300)292(260(205)304)148-153(65-7)74-70-61-3)102-94-189(248(232)240)244-224(144-209(268(296)312)236(201)252(193)244)320-185-134-171(282(47,48)49)120-172(135-185)283(50,51)52/h67,76-91,93-99,101-126,128-134,136-145,151-154,164,172,286,289H,10,59-66,68-75,92,100,127,135,146-149H2,1-9,11-58H3/b211-67-,226-212-,227-213-,228-216+,229-217+
InChIKeyXCNYKRKZZHGCOP-LBILWJEESA-N
XLogP70.14
TPSA430.24 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms321
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004273.56
LogP ≤ 570.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 89282006) is 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is C=c1[nH]/c(=C\C)c(-c2ccc(N3C(=O)c4ccc5c6c(Oc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc7c8c(ccc(c9c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c4c59)C3=O)c86)C(=O)N(CC(CC)CCCC)C7=O)cc2)c2nc(c(-c3ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c(ccc(c%10c(Oc%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5ccc6c7c(OC8=CC(C(C)(C)C)=CC(C(C)(C)C)C8)cc8c9c(ccc(c%10c(OC%11=CC(C(C)(C)C)=CC(C(C)(C)C)C%11)cc(c5c6%10)C4=O)c97)C(=O)N(CC(CC)CCCC)C8=O)cc3)c3nc(c1-c1ccc(N4C(=O)c5ccc6c7c(Oc8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c7c(c7c(Oc%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)cc(c5c76)C4=O)CCC=9C(=O)N(CC(CC)CCCC)C8=O)cc1)C=C3)C=C2.
What is the InChIKey of 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is XCNYKRKZZHGCOP-LBILWJEESA-N. The full InChI is InChI=1S/C285H296N12O24/c1-59-68-72-151(63-5)146-290-254(298)195-100-92-187-242-222(318-183-130-167(278(35,36)37)118-168(131-183)279(38,39)40)142-207-234-199(104-96-191(250(234)242)238-218(138-203(258(290)302)230(195)246(187)238)314-179-122-159(270(11,12)13)114-160(123-179)271(14,15)16)262(306)294(266(207)310)175-84-76-155(77-85-175)226-150(10)286-211(67-9)227(156-78-86-176(87-79-156)295-263(307)200-105-97-192-239-219(315-180-124-161(272(17,18)19)115-162(125-180)273(20,21)22)139-204-231-196(255(299)291(259(204)303)147-152(64-6)73-69-60-2)101-93-188(247(231)239)243-223(143-208(267(295)311)235(200)251(192)243)319-184-132-169(280(41,42)43)119-170(133-184)281(44,45)46)213-110-111-215(288-213)229(158-82-90-178(91-83-158)297-265(309)202-107-99-194-241-221(317-182-128-165(276(29,30)31)117-166(129-182)277(32,33)34)141-206-233-198(257(301)293(261(206)305)149-154(66-8)75-71-62-4)103-95-190(249(233)241)245-225(145-210(269(297)313)237(202)253(194)245)321-186-136-173(284(53,54)55)121-174(137-186)285(56,57)58)217-113-112-216(289-217)228(214-109-108-212(226)287-214)157-80-88-177(89-81-157)296-264(308)201-106-98-193-240-220(316-181-126-163(274(23,24)25)116-164(127-181)275(26,27)28)140-205-232-197(256(300)292(260(205)304)148-153(65-7)74-70-61-3)102-94-189(248(232)240)244-224(144-209(268(296)312)236(201)252(193)244)320-185-134-171(282(47,48)49)120-172(135-185)283(50,51)52/h67,76-91,93-99,101-126,128-134,136-145,151-154,164,172,286,289H,10,59-66,68-75,92,100,127,135,146-149H2,1-9,11-58H3/b211-67-,226-212-,227-213-,228-216+,229-217+.
What are the key properties of 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 4273.56 g/mol, XLogP of 70.14, 48 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89282006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).