2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile

C36H15N7O2 — CID 171431212

IUPAC2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4nc5cc(C#N)ccc5o4)cc3c3cc(-c4nc5cc([N+]#[C-])ccc5o4)ccc32)c1
InChIInChI=1S/C36H15N7O2/c1-39-24-6-10-34-30(17-24)42-36(45-34)23-5-8-32-28(15-23)27-14-22(35-41-29-13-20(18-37)3-9-33(29)44-35)4-7-31(27)43(32)26-12-21(19-38)11-25(16-26)40-2/h3-17H
InChIKeyIUAQLSYEAQSMNW-UHFFFAOYSA-N
MW577.56 g/mol
LogP9.25
Rot. Bonds3

About 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile

2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 171431212) has the molecular formula C36H15N7O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile
PubChem CID171431212
Molecular FormulaC36H15N7O2
Molecular Weight577.56 g/mol
Exact Mass577.13
IUPAC Name2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4nc5cc(C#N)ccc5o4)cc3c3cc(-c4nc5cc([N+]#[C-])ccc5o4)ccc32)c1
InChIInChI=1S/C36H15N7O2/c1-39-24-6-10-34-30(17-24)42-36(45-34)23-5-8-32-28(15-23)27-14-22(35-41-29-13-20(18-37)3-9-33(29)44-35)4-7-31(27)43(32)26-12-21(19-38)11-25(16-26)40-2/h3-17H
InChIKeyIUAQLSYEAQSMNW-UHFFFAOYSA-N
XLogP9.25
TPSA113.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
CID 171431231
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
9-[3-(8-isocyanodibenzofuran-2-yl)phenyl]pyrido[2,3-b]indole-3,6-dicarbonitrile
CID 140711961
3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
CID 140854423
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile (CID 171431212) is 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile is [C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4nc5cc(C#N)ccc5o4)cc3c3cc(-c4nc5cc([N+]#[C-])ccc5o4)ccc32)c1.
What is the InChIKey of 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is IUAQLSYEAQSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H15N7O2/c1-39-24-6-10-34-30(17-24)42-36(45-34)23-5-8-32-28(15-23)27-14-22(35-41-29-13-20(18-37)3-9-33(29)44-35)4-7-31(27)43(32)26-12-21(19-38)11-25(16-26)40-2/h3-17H.
What are the key properties of 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile?
2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 577.56 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 171431212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).