2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile

C50H29N5 — CID 177256897

IUPAC2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc2c1c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1C#N
InChIInChI=1S/C50H29N5/c1-52-42-20-12-26-49-50(42)39-18-5-9-24-46(39)55(49)47-25-11-19-35(41(47)31-51)32-13-10-14-33(29-32)53-45-23-8-4-17-38(45)40-30-34(27-28-48(40)53)54-43-21-6-2-15-36(43)37-16-3-7-22-44(37)54/h2-30H
InChIKeyNPDIBEJNYBHAJB-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.07
Rot. Bonds4

About 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile

2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 177256897) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
PubChem CID177256897
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc2c1c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1C#N
InChIInChI=1S/C50H29N5/c1-52-42-20-12-26-49-50(42)39-18-5-9-24-46(39)55(49)47-25-11-19-35(41(47)31-51)32-13-10-14-33(29-32)53-45-23-8-4-17-38(45)40-30-34(27-28-48(40)53)54-43-21-6-2-15-36(43)37-16-3-7-22-44(37)54/h2-30H
InChIKeyNPDIBEJNYBHAJB-UHFFFAOYSA-N
XLogP13.07
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 513.07
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-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
9-[3-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 147223871
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(4-isocyanocarbazol-9-yl)benzonitrile;3-carbazol-9-yl-9-[2-[3-isocyano-4-(4-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-isocyano-2-[4-(4-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162049699
2-carbazol-9-yl-6-[3-(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)phenyl]benzonitrile
CID 129290941
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
CID 155603973
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
2-(2-carbazol-9-ylphenyl)-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 155081407
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile (CID 177256897) is 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1cccc2c1c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1C#N.
What is the InChIKey of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is NPDIBEJNYBHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-42-20-12-26-49-50(42)39-18-5-9-24-46(39)55(49)47-25-11-19-35(41(47)31-51)32-13-10-14-33(29-32)53-45-23-8-4-17-38(45)40-30-34(27-28-48(40)53)54-43-21-6-2-15-36(43)37-16-3-7-22-44(37)54/h2-30H.
What are the key properties of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile?
2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile has a molecular weight of 699.82 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 177256897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).