4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile

C73H52N4 — CID 158238706

IUPAC4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4)cc3c3cc(-c4ccc(C)cc4)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3)cc2c2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C73H52N4/c1-45-10-19-51(20-11-45)55-27-33-67-61(39-55)62-40-56(52-21-12-46(2)13-22-52)28-34-68(62)76(67)71-37-31-59(60-32-18-50(44-74)38-49(60)5)43-65(71)73-66(75-6)8-7-9-72(73)77-69-35-29-57(53-23-14-47(3)15-24-53)41-63(69)64-42-58(30-36-70(64)77)54-25-16-48(4)17-26-54/h7-43H,1-5H3
InChIKeyFCOVQLQMTPNMGE-UHFFFAOYSA-N
MW985.25 g/mol
LogP19.85
Rot. Bonds8

About 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile

4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile (PubChem CID 158238706) has the molecular formula C73H52N4 and a molecular weight of 985.25 g/mol. Its IUPAC name is 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
PubChem CID158238706
Molecular FormulaC73H52N4
Molecular Weight985.25 g/mol
Exact Mass984.42
IUPAC Name4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4)cc3c3cc(-c4ccc(C)cc4)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3)cc2c2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C73H52N4/c1-45-10-19-51(20-11-45)55-27-33-67-61(39-55)62-40-56(52-21-12-46(2)13-22-52)28-34-68(62)76(67)71-37-31-59(60-32-18-50(44-74)38-49(60)5)43-65(71)73-66(75-6)8-7-9-72(73)77-69-35-29-57(53-23-14-47(3)15-24-53)41-63(69)64-42-58(30-36-70(64)77)54-25-16-48(4)17-26-54/h7-43H,1-5H3
InChIKeyFCOVQLQMTPNMGE-UHFFFAOYSA-N
XLogP19.85
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.25
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
4-[4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3-[2-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161077006
4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161184539
4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159884124
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;9-[2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole;4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile;4-[9-[3-isocyano-2-[2-[3-(4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 161018291
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159509420
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
2-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-5-methylbenzonitrile
CID 162054405
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 159537688
4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158163428

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile (CID 158238706) is 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4)cc3c3cc(-c4ccc(C)cc4)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3)cc2c2cc(-c3ccc(C)cc3)ccc21.
What is the InChIKey of 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The InChIKey is FCOVQLQMTPNMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52N4/c1-45-10-19-51(20-11-45)55-27-33-67-61(39-55)62-40-56(52-21-12-46(2)13-22-52)28-34-68(62)76(67)71-37-31-59(60-32-18-50(44-74)38-49(60)5)43-65(71)73-66(75-6)8-7-9-72(73)77-69-35-29-57(53-23-14-47(3)15-24-53)41-63(69)64-42-58(30-36-70(64)77)54-25-16-48(4)17-26-54/h7-43H,1-5H3.
What are the key properties of 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile?
4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 985.25 g/mol, XLogP of 19.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 158238706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).