2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile

C64H37N7 — CID 140810317

IUPAC2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(N(c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3c([N+]#[C-])cccc3[N+]#[C-])ccc21
InChIInChI=1S/C64H37N7/c1-66-56-18-11-15-48(41-65)63(56)70-59-21-9-7-16-52(59)54-39-50(35-37-61(54)70)69(51-36-38-62-55(40-51)53-17-8-10-22-60(53)71(62)64-57(67-2)19-12-20-58(64)68-3)49-33-31-47(32-34-49)46-29-27-45(28-30-46)44-25-23-43(24-26-44)42-13-5-4-6-14-42/h4-40H
InChIKeyHAPLVIYJVRGCCH-UHFFFAOYSA-N
MW904.05 g/mol
LogP17.88
Rot. Bonds8

About 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile

2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile (PubChem CID 140810317) has the molecular formula C64H37N7 and a molecular weight of 904.05 g/mol. Its IUPAC name is 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
PubChem CID140810317
Molecular FormulaC64H37N7
Molecular Weight904.05 g/mol
Exact Mass903.31
IUPAC Name2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(N(c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3c([N+]#[C-])cccc3[N+]#[C-])ccc21
InChIInChI=1S/C64H37N7/c1-66-56-18-11-15-48(41-65)63(56)70-59-21-9-7-16-52(59)54-39-50(35-37-61(54)70)69(51-36-38-62-55(40-51)53-17-8-10-22-60(53)71(62)64-57(67-2)19-12-20-58(64)68-3)49-33-31-47(32-34-49)46-29-27-45(28-30-46)44-25-23-43(24-26-44)42-13-5-4-6-14-42/h4-40H
InChIKeyHAPLVIYJVRGCCH-UHFFFAOYSA-N
XLogP17.88
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.05
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 140779440
2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
CID 166027921
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 140779768
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile (CID 140810317) is 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(N(c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3c([N+]#[C-])cccc3[N+]#[C-])ccc21.
What is the InChIKey of 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile?
The InChIKey is HAPLVIYJVRGCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N7/c1-66-56-18-11-15-48(41-65)63(56)70-59-21-9-7-16-52(59)54-39-50(35-37-61(54)70)69(51-36-38-62-55(40-51)53-17-8-10-22-60(53)71(62)64-57(67-2)19-12-20-58(64)68-3)49-33-31-47(32-34-49)46-29-27-45(28-30-46)44-25-23-43(24-26-44)42-13-5-4-6-14-42/h4-40H.
What are the key properties of 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile?
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile has a molecular weight of 904.05 g/mol, XLogP of 17.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140810317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).