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

C77H60N4 — CID 162054405

IUPAC2-[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
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2ccc(C)cc2C#N)cccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C77H60N4/c1-45-17-26-59(50(6)35-45)54-22-31-70-65(40-54)66-41-55(60-27-18-46(2)36-51(60)7)23-32-71(66)80(70)74-15-11-13-64(63-30-21-49(5)39-58(63)44-78)76(74)77-69(79-10)14-12-16-75(77)81-72-33-24-56(61-28-19-47(3)37-52(61)8)42-67(72)68-43-57(25-34-73(68)81)62-29-20-48(4)38-53(62)9/h11-43H,1-9H3
InChIKeySNDZLNVFRSQAKV-UHFFFAOYSA-N
MW1041.35 g/mol
LogP21.08
Rot. Bonds8

About 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

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 (PubChem CID 162054405) has the molecular formula C77H60N4 and a molecular weight of 1041.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162054405
Molecular FormulaC77H60N4
Molecular Weight1041.35 g/mol
Exact Mass1040.48
IUPAC Name2-[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
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2ccc(C)cc2C#N)cccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C77H60N4/c1-45-17-26-59(50(6)35-45)54-22-31-70-65(40-54)66-41-55(60-27-18-46(2)36-51(60)7)23-32-71(66)80(70)74-15-11-13-64(63-30-21-49(5)39-58(63)44-78)76(74)77-69(79-10)14-12-16-75(77)81-72-33-24-56(61-28-19-47(3)37-52(61)8)42-67(72)68-43-57(25-34-73(68)81)62-29-20-48(4)38-53(62)9/h11-43H,1-9H3
InChIKeySNDZLNVFRSQAKV-UHFFFAOYSA-N
XLogP21.08
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.35
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
CID 159953116
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-[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-[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
9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
CID 159302498
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 161019877
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
3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole
CID 159181024
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
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 154603135
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-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2ccc(C)cc2C#N)cccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21.
What is the InChIKey of 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?
The InChIKey is SNDZLNVFRSQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N4/c1-45-17-26-59(50(6)35-45)54-22-31-70-65(40-54)66-41-55(60-27-18-46(2)36-51(60)7)23-32-71(66)80(70)74-15-11-13-64(63-30-21-49(5)39-58(63)44-78)76(74)77-69(79-10)14-12-16-75(77)81-72-33-24-56(61-28-19-47(3)37-52(61)8)42-67(72)68-43-57(25-34-73(68)81)62-29-20-48(4)38-53(62)9/h11-43H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1041.35 g/mol, XLogP of 21.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).