2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile

C120H75N7 — CID 139507191

IUPAC2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3ccccc3c3cnccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C120H75N7/c121-75-103-117(124-107-57-49-85(77-29-9-1-10-30-77)67-95(107)96-68-86(50-58-108(96)124)78-31-11-2-12-32-78)119(126-111-61-53-89(81-37-17-5-18-38-81)71-99(111)100-72-90(54-62-112(100)126)82-39-19-6-20-40-82)116(94-46-26-28-48-106(94)123-105-47-27-25-45-93(105)104-76-122-66-65-115(104)123)120(127-113-63-55-91(83-41-21-7-22-42-83)73-101(113)102-74-92(56-64-114(102)127)84-43-23-8-24-44-84)118(103)125-109-59-51-87(79-33-13-3-14-34-79)69-97(109)98-70-88(52-60-110(98)125)80-35-15-4-16-36-80/h1-74,76H
InChIKeyMRLSOAFKLXBXKF-UHFFFAOYSA-N
MW1614.97 g/mol
LogP31.44
Rot. Bonds14

About 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile

2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile (PubChem CID 139507191) has the molecular formula C120H75N7 and a molecular weight of 1614.97 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
PubChem CID139507191
Molecular FormulaC120H75N7
Molecular Weight1614.97 g/mol
Exact Mass1613.61
IUPAC Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3ccccc3c3cnccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C120H75N7/c121-75-103-117(124-107-57-49-85(77-29-9-1-10-30-77)67-95(107)96-68-86(50-58-108(96)124)78-31-11-2-12-32-78)119(126-111-61-53-89(81-37-17-5-18-38-81)71-99(111)100-72-90(54-62-112(100)126)82-39-19-6-20-40-82)116(94-46-26-28-48-106(94)123-105-47-27-25-45-93(105)104-76-122-66-65-115(104)123)120(127-113-63-55-91(83-41-21-7-22-42-83)73-101(113)102-74-92(56-64-114(102)127)84-43-23-8-24-44-84)118(103)125-109-59-51-87(79-33-13-3-14-34-79)69-97(109)98-70-88(52-60-110(98)125)80-35-15-4-16-36-80/h1-74,76H
InChIKeyMRLSOAFKLXBXKF-UHFFFAOYSA-N
XLogP31.44
TPSA61.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001614.97
LogP ≤ 531.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
methane;2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-[2-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]benzonitrile;2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-(4-pyrido[3,4-b]indol-9-ylphenyl)benzonitrile;2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 157460993
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
5-[2-(3,6-diphenylcarbazol-9-yl)-4-(2-methylphenyl)-5,6-bis(pyrido[4,3-b]indol-5-yl)-3-pyridinyl]pyrido[4,3-b]indole
CID 151566908
3-(2,6-diphenyl-4-pyridinyl)-6-(2-pyrido[3,4-b]indol-9-ylphenyl)benzene-1,2,4,5-tetracarbonitrile
CID 138675530
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile
CID 153434991
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,9'-indeno[2,1-b]pyridine]-3'-ylbenzonitrile
CID 139507190
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
2,6-di(carbazol-9-yl)-3,5-bis(4-carbazol-9-yl-3-pyridinyl)benzonitrile
CID 139523829

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile (CID 139507191) is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile is N#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3ccccc3c3cnccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile?
The InChIKey is MRLSOAFKLXBXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H75N7/c121-75-103-117(124-107-57-49-85(77-29-9-1-10-30-77)67-95(107)96-68-86(50-58-108(96)124)78-31-11-2-12-32-78)119(126-111-61-53-89(81-37-17-5-18-38-81)71-99(111)100-72-90(54-62-112(100)126)82-39-19-6-20-40-82)116(94-46-26-28-48-106(94)123-105-47-27-25-45-93(105)104-76-122-66-65-115(104)123)120(127-113-63-55-91(83-41-21-7-22-42-83)73-101(113)102-74-92(56-64-114(102)127)84-43-23-8-24-44-84)118(103)125-109-59-51-87(79-33-13-3-14-34-79)69-97(109)98-70-88(52-60-110(98)125)80-35-15-4-16-36-80/h1-74,76H.
What are the key properties of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile?
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile has a molecular weight of 1614.97 g/mol, XLogP of 31.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile is sourced from PubChem (CID 139507191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).