4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C71H32N12 — CID 158026326

IUPAC4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3cc(C)cc(C#N)c3)c(-n3c4ccc(-c5ccc([N+]#[C-])cc5C#N)cc4c4cc(-c5ccc([N+]#[C-])cc5[N+]#[C-])ccc43)c2[N+]#[C-])c(C#N)c1
InChIInChI=1S/C71H32N12/c1-41-25-43(37-73)28-48(26-41)59-19-24-69(82-65-20-8-44(55-15-7-42(36-72)27-49(55)38-74)31-60(65)61-32-45(9-21-66(61)82)56-16-12-52(77-2)29-50(56)39-75)70(81-6)71(59)83-67-22-10-46(57-17-13-53(78-3)30-51(57)40-76)33-62(67)63-34-47(11-23-68(63)83)58-18-14-54(79-4)35-64(58)80-5/h7-35H,1H3
InChIKeyDYKVKHXDTWAISI-UHFFFAOYSA-N
MW1053.12 g/mol
LogP18.64
Rot. Bonds7

About 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 158026326) has the molecular formula C71H32N12 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID158026326
Molecular FormulaC71H32N12
Molecular Weight1053.12 g/mol
Exact Mass1052.29
IUPAC Name4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3cc(C)cc(C#N)c3)c(-n3c4ccc(-c5ccc([N+]#[C-])cc5C#N)cc4c4cc(-c5ccc([N+]#[C-])cc5[N+]#[C-])ccc43)c2[N+]#[C-])c(C#N)c1
InChIInChI=1S/C71H32N12/c1-41-25-43(37-73)28-48(26-41)59-19-24-69(82-65-20-8-44(55-15-7-42(36-72)27-49(55)38-74)31-60(65)61-32-45(9-21-66(61)82)56-16-12-52(77-2)29-50(56)39-75)70(81-6)71(59)83-67-22-10-46(57-17-13-53(78-3)30-51(57)40-76)33-62(67)63-34-47(11-23-68(63)83)58-18-14-54(79-4)35-64(58)80-5/h7-35H,1H3
InChIKeyDYKVKHXDTWAISI-UHFFFAOYSA-N
XLogP18.64
TPSA150.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.12
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile 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-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159105255
3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
CID 157225385
2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 155646915
4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161236433
4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 157112803
3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
CID 155646748
4-[9-[2-cyano-3-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-7-(2-cyano-4-isocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 162228472
4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
CID 157460830
2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739754
4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 157208159
4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155636603
4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153302951

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 158026326) is 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3cc(C)cc(C#N)c3)c(-n3c4ccc(-c5ccc([N+]#[C-])cc5C#N)cc4c4cc(-c5ccc([N+]#[C-])cc5[N+]#[C-])ccc43)c2[N+]#[C-])c(C#N)c1.
What is the InChIKey of 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is DYKVKHXDTWAISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H32N12/c1-41-25-43(37-73)28-48(26-41)59-19-24-69(82-65-20-8-44(55-15-7-42(36-72)27-49(55)38-74)31-60(65)61-32-45(9-21-66(61)82)56-16-12-52(77-2)29-50(56)39-75)70(81-6)71(59)83-67-22-10-46(57-17-13-53(78-3)30-51(57)40-76)33-62(67)63-34-47(11-23-68(63)83)58-18-14-54(79-4)35-64(58)80-5/h7-35H,1H3.
What are the key properties of 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1053.12 g/mol, XLogP of 18.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 158026326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).