4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C39H24N4O — CID 158570280

IUPAC4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(OC)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C39H24N4O/c1-41-28-15-12-27(24-40)39(22-28)43-37-18-14-26(21-33(37)34-23-30(44-2)16-19-38(34)43)25-13-17-36-32(20-25)31-10-6-7-11-35(31)42(36)29-8-4-3-5-9-29/h3-23H,2H3
InChIKeyQHEZNWMTLZCRTF-UHFFFAOYSA-N
MW564.65 g/mol
LogP9.98
Rot. Bonds4

About 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 158570280) has the molecular formula C39H24N4O and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
PubChem CID158570280
Molecular FormulaC39H24N4O
Molecular Weight564.65 g/mol
Exact Mass564.20
IUPAC Name4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(OC)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C39H24N4O/c1-41-28-15-12-27(24-40)39(22-28)43-37-18-14-26(21-33(37)34-23-30(44-2)16-19-38(34)43)25-13-17-36-32(20-25)31-10-6-7-11-35(31)42(36)29-8-4-3-5-9-29/h3-23H,2H3
InChIKeyQHEZNWMTLZCRTF-UHFFFAOYSA-N
XLogP9.98
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 59.98
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

2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418165
2-[3-methoxy-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418295
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455093
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418130
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
4-[3-[3-[3,5-bis[9-(4-isocyanophenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-cyanophenyl)carbazol-3-yl]-4-methylphenyl]carbazol-9-yl]benzonitrile;3-[3-[3,5-bis[9-(4-methoxyphenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-methoxyphenyl)carbazol-3-yl]-2-methylphenyl]-9-(4-methoxyphenyl)carbazole
CID 157385324
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 158570280) is 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccc(OC)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1.
What is the InChIKey of 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The InChIKey is QHEZNWMTLZCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O/c1-41-28-15-12-27(24-40)39(22-28)43-37-18-14-26(21-33(37)34-23-30(44-2)16-19-38(34)43)25-13-17-36-32(20-25)31-10-6-7-11-35(31)42(36)29-8-4-3-5-9-29/h3-23H,2H3.
What are the key properties of 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 564.65 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 158570280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).