5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne

C296H182BN17 — CID 165031945

IUPAC5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1c(-c2ccccc2)cccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)CC5)c3)n2)cc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6cccc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9cc(-n%10c%11ccccc%11c%11c%10ccc%10c%12ccccc%12n(-c%12ccccc%12)c%10%11)c(C#N)cc9C#N)c87)c6)c5)c4C)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c2C)c1.c1ccc(N2c3ccccc3B3c4ccc(-n5c6ccccc6c6cc(-c7c(-c8cccc(-c9ccc%10c(c9)CC%10)c8)cccc7-c7cccc(-c8cccc(-c9ccc%10c(c9)CC%10)c8-n8c9ccccc9c9c(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13ccccc%13%12)ccc%11%10)cccc98)c7)ccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C160H103N11.C118H77BN6.C18H2/c1-98-126(103-38-11-5-12-39-103)56-33-57-127(98)115-85-116(88-119(87-115)160-164-158(104-40-13-6-14-41-104)163-159(165-160)111-44-31-42-105(81-111)108-71-69-102-68-70-107(102)80-108)129-59-35-61-131(100(129)3)118-86-117(91-125(92-118)167-143-63-26-22-53-135(143)141-94-110(73-77-149(141)167)109-72-76-148-140(93-109)134-52-21-25-62-142(134)166(148)122-45-15-7-16-46-122)130-60-34-58-128(99(130)2)114-83-112(101-36-9-4-10-37-101)82-113(84-114)106-43-32-49-124(90-106)169-145-65-28-20-51-133(145)137-75-79-151-155(157(137)169)139-55-24-30-67-147(139)171(151)153-95-152(120(96-161)89-121(153)97-162)170-146-66-29-23-54-138(146)154-150(170)78-74-136-132-50-19-27-64-144(132)168(156(136)154)123-47-17-8-18-48-123;1-3-29-85(30-4-1)120-109-48-18-12-42-100(109)119-101-64-62-88(73-114(101)121(86-31-5-2-6-32-86)113-52-24-51-112(120)117(113)119)123-104-45-15-9-35-95(104)98-71-84(61-65-107(98)123)115-89(80-26-19-25-76(68-80)79-59-55-74-53-57-77(74)67-79)38-21-39-90(115)81-27-20-28-82(70-81)91-40-22-41-92(83-60-56-75-54-58-78(75)69-83)118(91)125-106-47-17-11-37-97(106)116-110(49-23-50-111(116)125)124-105-46-16-10-36-96(105)99-72-87(63-66-108(99)124)122-102-43-13-7-33-93(102)94-34-8-14-44-103(94)122;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h4-67,69,71-95H,68,70H2,1-3H3;1-52,55-56,59-73H,53-54,57-58H2;1-2H
InChIKeyMUJHMWBCGQQHPJ-UHFFFAOYSA-N
MW3987.64 g/mol
LogP69.53
Rot. Bonds31

About 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne

5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne (PubChem CID 165031945) has the molecular formula C296H182BN17 and a molecular weight of 3987.64 g/mol. Its IUPAC name is 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne.

Molecular Properties

Compound Name5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne
PubChem CID165031945
Molecular FormulaC296H182BN17
Molecular Weight3987.64 g/mol
Exact Mass3984.49
IUPAC Name5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1c(-c2ccccc2)cccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)CC5)c3)n2)cc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6cccc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9cc(-n%10c%11ccccc%11c%11c%10ccc%10c%12ccccc%12n(-c%12ccccc%12)c%10%11)c(C#N)cc9C#N)c87)c6)c5)c4C)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c2C)c1.c1ccc(N2c3ccccc3B3c4ccc(-n5c6ccccc6c6cc(-c7c(-c8cccc(-c9ccc%10c(c9)CC%10)c8)cccc7-c7cccc(-c8cccc(-c9ccc%10c(c9)CC%10)c8-n8c9ccccc9c9c(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13ccccc%13%12)ccc%11%10)cccc98)c7)ccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C160H103N11.C118H77BN6.C18H2/c1-98-126(103-38-11-5-12-39-103)56-33-57-127(98)115-85-116(88-119(87-115)160-164-158(104-40-13-6-14-41-104)163-159(165-160)111-44-31-42-105(81-111)108-71-69-102-68-70-107(102)80-108)129-59-35-61-131(100(129)3)118-86-117(91-125(92-118)167-143-63-26-22-53-135(143)141-94-110(73-77-149(141)167)109-72-76-148-140(93-109)134-52-21-25-62-142(134)166(148)122-45-15-7-16-46-122)130-60-34-58-128(99(130)2)114-83-112(101-36-9-4-10-37-101)82-113(84-114)106-43-32-49-124(90-106)169-145-65-28-20-51-133(145)137-75-79-151-155(157(137)169)139-55-24-30-67-147(139)171(151)153-95-152(120(96-161)89-121(153)97-162)170-146-66-29-23-54-138(146)154-150(170)78-74-136-132-50-19-27-64-144(132)168(156(136)154)123-47-17-8-18-48-123;1-3-29-85(30-4-1)120-109-48-18-12-42-100(109)119-101-64-62-88(73-114(101)121(86-31-5-2-6-32-86)113-52-24-51-112(120)117(113)119)123-104-45-15-9-35-95(104)98-71-84(61-65-107(98)123)115-89(80-26-19-25-76(68-80)79-59-55-74-53-57-77(74)67-79)38-21-39-90(115)81-27-20-28-82(70-81)91-40-22-41-92(83-60-56-75-54-58-78(75)69-83)118(91)125-106-47-17-11-37-97(106)116-110(49-23-50-111(116)125)124-105-46-16-10-36-96(105)99-72-87(63-66-108(99)124)122-102-43-13-7-33-93(102)94-34-8-14-44-103(94)122;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h4-67,69,71-95H,68,70H2,1-3H3;1-52,55-56,59-73H,53-54,57-58H2;1-2H
InChIKeyMUJHMWBCGQQHPJ-UHFFFAOYSA-N
XLogP69.53
TPSA142.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms314
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003987.64
LogP ≤ 569.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne?
The IUPAC name of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne (CID 165031945) is 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne.
What is the SMILES notation for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne?
The canonical SMILES for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne is C#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1c(-c2ccccc2)cccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)CC5)c3)n2)cc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6cccc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9cc(-n%10c%11ccccc%11c%11c%10ccc%10c%12ccccc%12n(-c%12ccccc%12)c%10%11)c(C#N)cc9C#N)c87)c6)c5)c4C)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c2C)c1.c1ccc(N2c3ccccc3B3c4ccc(-n5c6ccccc6c6cc(-c7c(-c8cccc(-c9ccc%10c(c9)CC%10)c8)cccc7-c7cccc(-c8cccc(-c9ccc%10c(c9)CC%10)c8-n8c9ccccc9c9c(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13ccccc%13%12)ccc%11%10)cccc98)c7)ccc65)cc4N(c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne?
The InChIKey is MUJHMWBCGQQHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H103N11.C118H77BN6.C18H2/c1-98-126(103-38-11-5-12-39-103)56-33-57-127(98)115-85-116(88-119(87-115)160-164-158(104-40-13-6-14-41-104)163-159(165-160)111-44-31-42-105(81-111)108-71-69-102-68-70-107(102)80-108)129-59-35-61-131(100(129)3)118-86-117(91-125(92-118)167-143-63-26-22-53-135(143)141-94-110(73-77-149(141)167)109-72-76-148-140(93-109)134-52-21-25-62-142(134)166(148)122-45-15-7-16-46-122)130-60-34-58-128(99(130)2)114-83-112(101-36-9-4-10-37-101)82-113(84-114)106-43-32-49-124(90-106)169-145-65-28-20-51-133(145)137-75-79-151-155(157(137)169)139-55-24-30-67-147(139)171(151)153-95-152(120(96-161)89-121(153)97-162)170-146-66-29-23-54-138(146)154-150(170)78-74-136-132-50-19-27-64-144(132)168(156(136)154)123-47-17-8-18-48-123;1-3-29-85(30-4-1)120-109-48-18-12-42-100(109)119-101-64-62-88(73-114(101)121(86-31-5-2-6-32-86)113-52-24-51-112(120)117(113)119)123-104-45-15-9-35-95(104)98-71-84(61-65-107(98)123)115-89(80-26-19-25-76(68-80)79-59-55-74-53-57-77(74)67-79)38-21-39-90(115)81-27-20-28-82(70-81)91-40-22-41-92(83-60-56-75-54-58-78(75)69-83)118(91)125-106-47-17-11-37-97(106)116-110(49-23-50-111(116)125)124-105-46-16-10-36-96(105)99-72-87(63-66-108(99)124)122-102-43-13-7-33-93(102)94-34-8-14-44-103(94)122;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h4-67,69,71-95H,68,70H2,1-3H3;1-52,55-56,59-73H,53-54,57-58H2;1-2H.
What are the key properties of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne?
5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne has a molecular weight of 3987.64 g/mol, XLogP of 69.53, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4-[12-[3-[3-[3-[3-[3-[3-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(2-methyl-3-phenylphenyl)phenyl]-2-methylphenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-methylphenyl]-5-phenylphenyl]phenyl]indolo[3,2-c]carbazol-5-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile;octadeca-1,3,5,7,9,11,13,15,17-nonayne is sourced from PubChem (CID 165031945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).