2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile

C67H36N8 — CID 157071593

IUPAC2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cc(-c5cc(C)cc([N+]#[C-])c5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1
InChIInChI=1S/C67H36N8/c1-41-29-52(31-56(30-41)73-4)61-37-62(74-63-32-48(44-9-5-42(38-68)6-10-44)17-25-57(63)58-26-19-50(33-64(58)74)46-13-21-54(71-2)22-14-46)53(40-70)36-67(61)75-65-34-49(45-11-7-43(39-69)8-12-45)18-27-59(65)60-28-20-51(35-66(60)75)47-15-23-55(72-3)24-16-47/h5-37H,1H3
InChIKeyNKCWLBWIQBDZSQ-UHFFFAOYSA-N
MW953.08 g/mol
LogP17.79
Rot. Bonds7

About 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile

2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile (PubChem CID 157071593) has the molecular formula C67H36N8 and a molecular weight of 953.08 g/mol. Its IUPAC name is 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile.

Molecular Properties

Compound Name2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
PubChem CID157071593
Molecular FormulaC67H36N8
Molecular Weight953.08 g/mol
Exact Mass952.31
IUPAC Name2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cc(-c5cc(C)cc([N+]#[C-])c5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1
InChIInChI=1S/C67H36N8/c1-41-29-52(31-56(30-41)73-4)61-37-62(74-63-32-48(44-9-5-42(38-68)6-10-44)17-25-57(63)58-26-19-50(33-64(58)74)46-13-21-54(71-2)22-14-46)53(40-70)36-67(61)75-65-34-49(45-11-7-43(39-69)8-12-45)18-27-59(65)60-28-20-51(35-66(60)75)47-15-23-55(72-3)24-16-47/h5-37H,1H3
InChIKeyNKCWLBWIQBDZSQ-UHFFFAOYSA-N
XLogP17.79
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158698213
3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
CID 157225385
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 158394056
2,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134292609
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541
2,5-bis(2,7-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295538
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729193
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile;3-[2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile;4-(3-cyanophenyl)-2,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile;3-[4-isocyano-5-[3-(4-methylphenyl)carbazol-9-yl]-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 160953925
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile?
The IUPAC name of 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile (CID 157071593) is 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile.
What is the SMILES notation for 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile?
The canonical SMILES for 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cc(-c5cc(C)cc([N+]#[C-])c5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1.
What is the InChIKey of 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile?
The InChIKey is NKCWLBWIQBDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H36N8/c1-41-29-52(31-56(30-41)73-4)61-37-62(74-63-32-48(44-9-5-42(38-68)6-10-44)17-25-57(63)58-26-19-50(33-64(58)74)46-13-21-54(71-2)22-14-46)53(40-70)36-67(61)75-65-34-49(45-11-7-43(39-69)8-12-45)18-27-59(65)60-28-20-51(35-66(60)75)47-15-23-55(72-3)24-16-47/h5-37H,1H3.
What are the key properties of 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile?
2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile has a molecular weight of 953.08 g/mol, XLogP of 17.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile is sourced from PubChem (CID 157071593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).