6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole

C38H22N4 — CID 140759875

IUPAC6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
SMILES[C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3cccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)c32)c1
InChIInChI=1S/C38H22N4/c1-39-25-11-8-14-28(23-25)42-36-22-21-26(40-2)24-34(36)33-19-10-18-32(38(33)42)31-17-9-16-30-29-15-6-7-20-35(29)41(37(30)31)27-12-4-3-5-13-27/h3-24H
InChIKeyNTUPSULJXMFFJY-UHFFFAOYSA-N
MW534.62 g/mol
LogP10.65
Rot. Bonds3

About 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole

6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole (PubChem CID 140759875) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole.

Molecular Properties

Compound Name6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
PubChem CID140759875
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
SMILES[C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3cccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)c32)c1
InChIInChI=1S/C38H22N4/c1-39-25-11-8-14-28(23-25)42-36-22-21-26(40-2)24-34(36)33-19-10-18-32(38(33)42)31-17-9-16-30-29-15-6-7-20-35(29)41(37(30)31)27-12-4-3-5-13-27/h3-24H
InChIKeyNTUPSULJXMFFJY-UHFFFAOYSA-N
XLogP10.65
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
1-(3-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole
CID 140760424
1-[9-(2-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole
CID 140759923
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
3-isocyano-9-(2-isocyanophenyl)-6-[9-(4-isocyanophenyl)carbazol-1-yl]carbazole
CID 140759921
5-carbazol-9-yl-3-isocyano-9-(3-isocyanophenyl)carbazole
CID 140760237
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899289
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155628228
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole?
The IUPAC name of 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole (CID 140759875) is 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole.
What is the SMILES notation for 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole?
The canonical SMILES for 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole is [C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3cccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)c32)c1.
What is the InChIKey of 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole?
The InChIKey is NTUPSULJXMFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-39-25-11-8-14-28(23-25)42-36-22-21-26(40-2)24-34(36)33-19-10-18-32(38(33)42)31-17-9-16-30-29-15-6-7-20-35(29)41(37(30)31)27-12-4-3-5-13-27/h3-24H.
What are the key properties of 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole?
6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole has a molecular weight of 534.62 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole is sourced from PubChem (CID 140759875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).