2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile

C44H27N3 — CID 164835705

IUPAC2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)cc(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C44H27N3/c1-46-43-37(33-20-12-5-13-21-33)28-36(32-18-10-4-11-19-32)40(29-45)44(43)47-41-24-22-34(30-14-6-2-7-15-30)26-38(41)39-27-35(23-25-42(39)47)31-16-8-3-9-17-31/h2-28H
InChIKeySZMYXYYTXMZOGI-UHFFFAOYSA-N
MW597.72 g/mol
LogP11.87
Rot. Bonds5

About 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile

2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile (PubChem CID 164835705) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile.

Molecular Properties

Compound Name2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
PubChem CID164835705
Molecular FormulaC44H27N3
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC Name2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)cc(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C44H27N3/c1-46-43-37(33-20-12-5-13-21-33)28-36(32-18-10-4-11-19-32)40(29-45)44(43)47-41-24-22-34(30-14-6-2-7-15-30)26-38(41)39-27-35(23-25-42(39)47)31-16-8-3-9-17-31/h2-28H
InChIKeySZMYXYYTXMZOGI-UHFFFAOYSA-N
XLogP11.87
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 511.87
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

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 157429553
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 158953313
4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172518863
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile?
The IUPAC name of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile (CID 164835705) is 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile.
What is the SMILES notation for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile?
The canonical SMILES for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)cc(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile?
The InChIKey is SZMYXYYTXMZOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-46-43-37(33-20-12-5-13-21-33)28-36(32-18-10-4-11-19-32)40(29-45)44(43)47-41-24-22-34(30-14-6-2-7-15-30)26-38(41)39-27-35(23-25-42(39)47)31-16-8-3-9-17-31/h2-28H.
What are the key properties of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile?
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile has a molecular weight of 597.72 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile is sourced from PubChem (CID 164835705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).