4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

C68H54N4 — CID 146617377

IUPAC4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)c(-c5ccncc5)cc4-n4c5cc(-c6ccc(C)cc6C)ccc5c5ccc(-c6ccc(C)cc6C)cc54)c3c2)c(C)c1
InChIInChI=1S/C68H54N4/c1-40-9-17-54(44(5)29-40)49-13-21-58-59-22-14-50(55-18-10-41(2)30-45(55)6)34-64(59)71(63(58)33-49)67-37-53(39-69)62(48-25-27-70-28-26-48)38-68(67)72-65-35-51(56-19-11-42(3)31-46(56)7)15-23-60(65)61-24-16-52(36-66(61)72)57-20-12-43(4)32-47(57)8/h9-38H,1-8H3
InChIKeyNLCVAHVJALZXRC-UHFFFAOYSA-N
MW927.21 g/mol
LogP17.95
Rot. Bonds7

About 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (PubChem CID 146617377) has the molecular formula C68H54N4 and a molecular weight of 927.21 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
PubChem CID146617377
Molecular FormulaC68H54N4
Molecular Weight927.21 g/mol
Exact Mass926.43
IUPAC Name4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)c(-c5ccncc5)cc4-n4c5cc(-c6ccc(C)cc6C)ccc5c5ccc(-c6ccc(C)cc6C)cc54)c3c2)c(C)c1
InChIInChI=1S/C68H54N4/c1-40-9-17-54(44(5)29-40)49-13-21-58-59-22-14-50(55-18-10-41(2)30-45(55)6)34-64(59)71(63(58)33-49)67-37-53(39-69)62(48-25-27-70-28-26-48)38-68(67)72-65-35-51(56-19-11-42(3)31-46(56)7)15-23-60(65)61-24-16-52(36-66(61)72)57-20-12-43(4)32-47(57)8/h9-38H,1-8H3
InChIKeyNLCVAHVJALZXRC-UHFFFAOYSA-N
XLogP17.95
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.21
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (CID 146617377) is 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)c(-c5ccncc5)cc4-n4c5cc(-c6ccc(C)cc6C)ccc5c5ccc(-c6ccc(C)cc6C)cc54)c3c2)c(C)c1.
What is the InChIKey of 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The InChIKey is NLCVAHVJALZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N4/c1-40-9-17-54(44(5)29-40)49-13-21-58-59-22-14-50(55-18-10-41(2)30-45(55)6)34-64(59)71(63(58)33-49)67-37-53(39-69)62(48-25-27-70-28-26-48)38-68(67)72-65-35-51(56-19-11-42(3)31-46(56)7)15-23-60(65)61-24-16-52(36-66(61)72)57-20-12-43(4)32-47(57)8/h9-38H,1-8H3.
What are the key properties of 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile has a molecular weight of 927.21 g/mol, XLogP of 17.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 146617377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).