9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile

C45H25N5 — CID 155604806

IUPAC9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(C#N)cc1n2-c1cccc(-c2ccc(-c3cccc([N+]#[C-])c3-n3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-24-43-39(27-33)38-23-17-29(28-46)25-44(38)49(43)34-10-7-9-32(26-34)30-18-20-31(21-19-30)35-13-8-14-40(48-2)45(35)50-41-15-5-3-11-36(41)37-12-4-6-16-42(37)50/h3-27H
InChIKeyXBWWBSKAQUYMFZ-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile

9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile (PubChem CID 155604806) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
PubChem CID155604806
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(C#N)cc1n2-c1cccc(-c2ccc(-c3cccc([N+]#[C-])c3-n3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-24-43-39(27-33)38-23-17-29(28-46)25-44(38)49(43)34-10-7-9-32(26-34)30-18-20-31(21-19-30)35-13-8-14-40(48-2)45(35)50-41-15-5-3-11-36(41)37-12-4-6-16-42(37)50/h3-27H
InChIKeyXBWWBSKAQUYMFZ-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile?
The IUPAC name of 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile (CID 155604806) is 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile.
What is the SMILES notation for 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile?
The canonical SMILES for 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccc(C#N)cc1n2-c1cccc(-c2ccc(-c3cccc([N+]#[C-])c3-n3c4ccccc4c4ccccc43)cc2)c1.
What is the InChIKey of 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile?
The InChIKey is XBWWBSKAQUYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-33-22-24-43-39(27-33)38-23-17-29(28-46)25-44(38)49(43)34-10-7-9-32(26-34)30-18-20-31(21-19-30)35-13-8-14-40(48-2)45(35)50-41-15-5-3-11-36(41)37-12-4-6-16-42(37)50/h3-27H.
What are the key properties of 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile?
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile is sourced from PubChem (CID 155604806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).