9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604028

IUPAC9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3cc(C#N)cc(-c4cccc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12
InChIInChI=1S/C45H25N5/c1-48-40-16-9-15-38-36-13-3-6-18-42(36)49(45(38)40)34-23-30(28-47)22-33(26-34)31-10-8-11-32(25-31)35-12-2-5-17-41(35)50-43-19-7-4-14-37(43)39-24-29(27-46)20-21-44(39)50/h2-26H
InChIKeyZPRNSLPVNBEOPQ-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604028) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604028
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3cc(C#N)cc(-c4cccc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12
InChIInChI=1S/C45H25N5/c1-48-40-16-9-15-38-36-13-3-6-18-42(36)49(45(38)40)34-23-30(28-47)22-33(26-34)31-10-8-11-32(25-31)35-12-2-5-17-41(35)50-43-19-7-4-14-37(43)39-24-29(27-46)20-21-44(39)50/h2-26H
InChIKeyZPRNSLPVNBEOPQ-UHFFFAOYSA-N
XLogP11.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 511.51
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

9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155081790
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610
8-carbazol-9-yl-9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958991
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[3-[3-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958994
9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603824

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604028) is 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3cc(C#N)cc(-c4cccc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12.
What is the InChIKey of 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is ZPRNSLPVNBEOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-16-9-15-38-36-13-3-6-18-42(36)49(45(38)40)34-23-30(28-47)22-33(26-34)31-10-8-11-32(25-31)35-12-2-5-17-41(35)50-43-19-7-4-14-37(43)39-24-29(27-46)20-21-44(39)50/h2-26H.
What are the key properties of 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).