9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155603982

IUPAC9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4ccccc4-c4cccc([N+]#[C-])c4-n4c5ccccc5c5ccccc54)cc3)c2c1
InChIInChI=1S/C45H25N5/c1-47-31-21-24-37-39-26-29(28-46)18-25-43(39)49(44(37)27-31)32-22-19-30(20-23-32)33-10-3-4-11-34(33)38-14-9-15-40(48-2)45(38)50-41-16-7-5-12-35(41)36-13-6-8-17-42(36)50/h3-27H
InChIKeyTWZWIOQGRJSIEE-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (PubChem CID 155603982) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
PubChem CID155603982
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4ccccc4-c4cccc([N+]#[C-])c4-n4c5ccccc5c5ccccc54)cc3)c2c1
InChIInChI=1S/C45H25N5/c1-47-31-21-24-37-39-26-29(28-46)18-25-43(39)49(44(37)27-31)32-22-19-30(20-23-32)33-10-3-4-11-34(33)38-14-9-15-40(48-2)45(38)50-41-16-7-5-12-35(41)36-13-6-8-17-42(36)50/h3-27H
InChIKeyTWZWIOQGRJSIEE-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-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
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]carbazole-3,5-dicarbonitrile
CID 155604281
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]carbazole-3-carbonitrile
CID 160800500
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (CID 155603982) is 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4ccccc4-c4cccc([N+]#[C-])c4-n4c5ccccc5c5ccccc54)cc3)c2c1.
What is the InChIKey of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The InChIKey is TWZWIOQGRJSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-31-21-24-37-39-26-29(28-46)18-25-43(39)49(44(37)27-31)32-22-19-30(20-23-32)33-10-3-4-11-34(33)38-14-9-15-40(48-2)45(38)50-41-16-7-5-12-35(41)36-13-6-8-17-42(36)50/h3-27H.
What are the key properties of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-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-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).