9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile

C45H29N5 — CID 155604967

IUPAC9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c(-n2c3ccc(C#N)cc3c3cccc(NC)c32)c1
InChIInChI=1S/C45H29N5/c1-47-33-20-23-35(44(27-33)50-43-24-17-29(28-46)25-39(43)38-13-8-14-40(48-2)45(38)50)32-10-7-9-31(26-32)30-18-21-34(22-19-30)49-41-15-5-3-11-36(41)37-12-4-6-16-42(37)49/h3-27,48H,2H3
InChIKeyFFNJOZLDPRUVOD-UHFFFAOYSA-N
MW639.76 g/mol
LogP11.68
Rot. Bonds5

About 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile

9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile (PubChem CID 155604967) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile
PubChem CID155604967
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c(-n2c3ccc(C#N)cc3c3cccc(NC)c32)c1
InChIInChI=1S/C45H29N5/c1-47-33-20-23-35(44(27-33)50-43-24-17-29(28-46)25-39(43)38-13-8-14-40(48-2)45(38)50)32-10-7-9-31(26-32)30-18-21-34(22-19-30)49-41-15-5-3-11-36(41)37-12-4-6-16-42(37)49/h3-27,48H,2H3
InChIKeyFFNJOZLDPRUVOD-UHFFFAOYSA-N
XLogP11.68
TPSA50.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-carbazol-9-yl-4-[3-(4-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155081292
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile (CID 155604967) is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c(-n2c3ccc(C#N)cc3c3cccc(NC)c32)c1.
What is the InChIKey of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile?
The InChIKey is FFNJOZLDPRUVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-47-33-20-23-35(44(27-33)50-43-24-17-29(28-46)25-39(43)38-13-8-14-40(48-2)45(38)50)32-10-7-9-31(26-32)30-18-21-34(22-19-30)49-41-15-5-3-11-36(41)37-12-4-6-16-42(37)49/h3-27,48H,2H3.
What are the key properties of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile?
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 11.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile is sourced from PubChem (CID 155604967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).