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

C96H58N16 — CID 134302175

IUPAC3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2ccncc2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C96H58N16/c97-59-60-53-82(111-78-45-41-70(93-103-85(62-25-9-1-10-26-62)99-86(104-93)63-27-11-2-12-28-63)55-74(78)75-56-71(42-46-79(75)111)94-105-87(64-29-13-3-14-30-64)100-88(106-94)65-31-15-4-16-32-65)84(61-49-51-98-52-50-61)83(54-60)112-80-47-43-72(95-107-89(66-33-17-5-18-34-66)101-90(108-95)67-35-19-6-20-36-67)57-76(80)77-58-73(44-48-81(77)112)96-109-91(68-37-21-7-22-38-68)102-92(110-96)69-39-23-8-24-40-69/h1-58H
InChIKeyZWGZRGUZIQCMAG-UHFFFAOYSA-N
MW1435.63 g/mol
LogP21.56
Rot. Bonds15

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

3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134302175) has the molecular formula C96H58N16 and a molecular weight of 1435.63 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134302175
Molecular FormulaC96H58N16
Molecular Weight1435.63 g/mol
Exact Mass1434.50
IUPAC Name3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2ccncc2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C96H58N16/c97-59-60-53-82(111-78-45-41-70(93-103-85(62-25-9-1-10-26-62)99-86(104-93)63-27-11-2-12-28-63)55-74(78)75-56-71(42-46-79(75)111)94-105-87(64-29-13-3-14-30-64)100-88(106-94)65-31-15-4-16-32-65)84(61-49-51-98-52-50-61)83(54-60)112-80-47-43-72(95-107-89(66-33-17-5-18-34-66)101-90(108-95)67-35-19-6-20-36-67)57-76(80)77-58-73(44-48-81(77)112)96-109-91(68-37-21-7-22-38-68)102-92(110-96)69-39-23-8-24-40-69/h1-58H
InChIKeyZWGZRGUZIQCMAG-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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134302175) is 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is N#Cc1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2ccncc2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is ZWGZRGUZIQCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N16/c97-59-60-53-82(111-78-45-41-70(93-103-85(62-25-9-1-10-26-62)99-86(104-93)63-27-11-2-12-28-63)55-74(78)75-56-71(42-46-79(75)111)94-105-87(64-29-13-3-14-30-64)100-88(106-94)65-31-15-4-16-32-65)84(61-49-51-98-52-50-61)83(54-60)112-80-47-43-72(95-107-89(66-33-17-5-18-34-66)101-90(108-95)67-35-19-6-20-36-67)57-76(80)77-58-73(44-48-81(77)112)96-109-91(68-37-21-7-22-38-68)102-92(110-96)69-39-23-8-24-40-69/h1-58H.
What are the key properties of 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-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 3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134302175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).