4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile

C63H41N5 — CID 166759184

IUPAC4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2ccccc2)nc(-c2ccccc2)c(-c2ccccc2-n2c3ccccc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C63H41N5/c1-40-29-33-57-51(35-40)47-21-9-13-25-53(47)67(57)55-27-15-11-23-49(55)60-59(44-31-32-45(38-64)46(37-44)39-65)61(63(43-19-7-4-8-20-43)66-62(60)42-17-5-3-6-18-42)50-24-12-16-28-56(50)68-54-26-14-10-22-48(54)52-36-41(2)30-34-58(52)68/h3-37H,1-2H3
InChIKeyAGWIYQLJWCMYGQ-UHFFFAOYSA-N
MW868.06 g/mol
LogP15.97
Rot. Bonds7

About 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 166759184) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID166759184
Molecular FormulaC63H41N5
Molecular Weight868.06 g/mol
Exact Mass867.34
IUPAC Name4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2ccccc2)nc(-c2ccccc2)c(-c2ccccc2-n2c3ccccc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C63H41N5/c1-40-29-33-57-51(35-40)47-21-9-13-25-53(47)67(57)55-27-15-11-23-49(55)60-59(44-31-32-45(38-64)46(37-44)39-65)61(63(43-19-7-4-8-20-43)66-62(60)42-17-5-3-6-18-42)50-24-12-16-28-56(50)68-54-26-14-10-22-48(54)52-36-41(2)30-34-58(52)68/h3-37H,1-2H3
InChIKeyAGWIYQLJWCMYGQ-UHFFFAOYSA-N
XLogP15.97
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759116
4-[3,5-bis[2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759106
4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
CID 156678684
9-[2-(2-carbazol-9-ylphenyl)-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 155463382
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759136
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-methylcarbazole-3-carbonitrile
CID 146652846
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729264
2-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496163

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 166759184) is 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2ccccc2)nc(-c2ccccc2)c(-c2ccccc2-n2c3ccccc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is AGWIYQLJWCMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5/c1-40-29-33-57-51(35-40)47-21-9-13-25-53(47)67(57)55-27-15-11-23-49(55)60-59(44-31-32-45(38-64)46(37-44)39-65)61(63(43-19-7-4-8-20-43)66-62(60)42-17-5-3-6-18-42)50-24-12-16-28-56(50)68-54-26-14-10-22-48(54)52-36-41(2)30-34-58(52)68/h3-37H,1-2H3.
What are the key properties of 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 868.06 g/mol, XLogP of 15.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166759184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).