2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile

C96H58N16 — CID 137389420

IUPAC2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2cccnc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C96H58N16/c97-58-78-83(111-79-47-43-68(93-103-85(60-26-9-1-10-27-60)99-86(104-93)61-28-11-2-12-29-61)52-74(79)75-53-69(44-48-80(75)111)94-105-87(62-30-13-3-14-31-62)100-88(106-94)63-32-15-4-16-33-63)56-73(72-42-25-51-98-59-72)57-84(78)112-81-49-45-70(95-107-89(64-34-17-5-18-35-64)101-90(108-95)65-36-19-6-20-37-65)54-76(81)77-55-71(46-50-82(77)112)96-109-91(66-38-21-7-22-39-66)102-92(110-96)67-40-23-8-24-41-67/h1-57,59H
InChIKeyLRTFOPXRWOIBRD-UHFFFAOYSA-N
MW1435.63 g/mol
LogP21.56
Rot. Bonds15

About 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile (PubChem CID 137389420) has the molecular formula C96H58N16 and a molecular weight of 1435.63 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile
PubChem CID137389420
Molecular FormulaC96H58N16
Molecular Weight1435.63 g/mol
Exact Mass1434.50
IUPAC Name2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2cccnc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C96H58N16/c97-58-78-83(111-79-47-43-68(93-103-85(60-26-9-1-10-27-60)99-86(104-93)61-28-11-2-12-29-61)52-74(79)75-53-69(44-48-80(75)111)94-105-87(62-30-13-3-14-31-62)100-88(106-94)63-32-15-4-16-33-63)56-73(72-42-25-51-98-59-72)57-84(78)112-81-49-45-70(95-107-89(64-34-17-5-18-35-64)101-90(108-95)65-36-19-6-20-37-65)54-76(81)77-55-71(46-50-82(77)112)96-109-91(66-38-21-7-22-39-66)102-92(110-96)67-40-23-8-24-41-67/h1-57,59H
InChIKeyLRTFOPXRWOIBRD-UHFFFAOYSA-N
XLogP21.56
TPSA201.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.63
LogP ≤ 521.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile (CID 137389420) is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile is N#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2cccnc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile?
The InChIKey is LRTFOPXRWOIBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N16/c97-58-78-83(111-79-47-43-68(93-103-85(60-26-9-1-10-27-60)99-86(104-93)61-28-11-2-12-29-61)52-74(79)75-53-69(44-48-80(75)111)94-105-87(62-30-13-3-14-31-62)100-88(106-94)63-32-15-4-16-33-63)56-73(72-42-25-51-98-59-72)57-84(78)112-81-49-45-70(95-107-89(64-34-17-5-18-35-64)101-90(108-95)65-36-19-6-20-37-65)54-76(81)77-55-71(46-50-82(77)112)96-109-91(66-38-21-7-22-39-66)102-92(110-96)67-40-23-8-24-41-67/h1-57,59H.
What are the key properties of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile?
2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile has a molecular weight of 1435.63 g/mol, XLogP of 21.56, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 137389420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).