2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile

C79H50N4 — CID 137368880

IUPAC2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C79H50N4/c80-51-66-77(62-37-17-23-43-71(62)81-67-39-19-13-33-58(67)59-34-14-20-40-68(59)81)75(54-29-9-3-10-30-54)79(83-73-47-45-56(52-25-5-1-6-26-52)49-64(73)65-50-57(46-48-74(65)83)53-27-7-2-8-28-53)76(55-31-11-4-12-32-55)78(66)63-38-18-24-44-72(63)82-69-41-21-15-35-60(69)61-36-16-22-42-70(61)82/h1-50H
InChIKeyJBDASGWUFDIVKC-UHFFFAOYSA-N
MW1055.30 g/mol
LogP20.85
Rot. Bonds9

About 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile

2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile (PubChem CID 137368880) has the molecular formula C79H50N4 and a molecular weight of 1055.30 g/mol. Its IUPAC name is 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile.

Molecular Properties

Compound Name2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
PubChem CID137368880
Molecular FormulaC79H50N4
Molecular Weight1055.30 g/mol
Exact Mass1054.40
IUPAC Name2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C79H50N4/c80-51-66-77(62-37-17-23-43-71(62)81-67-39-19-13-33-58(67)59-34-14-20-40-68(59)81)75(54-29-9-3-10-30-54)79(83-73-47-45-56(52-25-5-1-6-26-52)49-64(73)65-50-57(46-48-74(65)83)53-27-7-2-8-28-53)76(55-31-11-4-12-32-55)78(66)63-38-18-24-44-72(63)82-69-41-21-15-35-60(69)61-36-16-22-42-70(61)82/h1-50H
InChIKeyJBDASGWUFDIVKC-UHFFFAOYSA-N
XLogP20.85
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.30
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The IUPAC name of 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile (CID 137368880) is 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile.
What is the SMILES notation for 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The canonical SMILES for 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile is N#Cc1c(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The InChIKey is JBDASGWUFDIVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H50N4/c80-51-66-77(62-37-17-23-43-71(62)81-67-39-19-13-33-58(67)59-34-14-20-40-68(59)81)75(54-29-9-3-10-30-54)79(83-73-47-45-56(52-25-5-1-6-26-52)49-64(73)65-50-57(46-48-74(65)83)53-27-7-2-8-28-53)76(55-31-11-4-12-32-55)78(66)63-38-18-24-44-72(63)82-69-41-21-15-35-60(69)61-36-16-22-42-70(61)82/h1-50H.
What are the key properties of 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile has a molecular weight of 1055.30 g/mol, XLogP of 20.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 137368880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).