6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile

C50H29N5 — CID 123627774

IUPAC6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C50H29N5/c1-52-35-18-26-50-44(30-35)41-27-32(31-51)15-23-47(41)55(50)38-21-19-37(20-22-38)54-46-14-8-6-12-40(46)43-29-34(17-25-49(43)54)33-16-24-48-42(28-33)39-11-5-7-13-45(39)53(48)36-9-3-2-4-10-36/h2-30H
InChIKeyBQAHLCDQOUHULW-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.07
Rot. Bonds4

About 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile

6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 123627774) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
PubChem CID123627774
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C50H29N5/c1-52-35-18-26-50-44(30-35)41-27-32(31-51)15-23-47(41)55(50)38-21-19-37(20-22-38)54-46-14-8-6-12-40(46)43-29-34(17-25-49(43)54)33-16-24-48-42(28-33)39-11-5-7-13-45(39)53(48)36-9-3-2-4-10-36/h2-30H
InChIKeyBQAHLCDQOUHULW-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

2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
4-[3-(3-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile;3-(3-carbazol-9-ylphenyl)-6-isocyano-9-(3-isocyanophenyl)carbazole;9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile;9-[3-[6-isocyano-9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 158538094
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile (CID 123627774) is 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile?
The InChIKey is BQAHLCDQOUHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-35-18-26-50-44(30-35)41-27-32(31-51)15-23-47(41)55(50)38-21-19-37(20-22-38)54-46-14-8-6-12-40(46)43-29-34(17-25-49(43)54)33-16-24-48-42(28-33)39-11-5-7-13-45(39)53(48)36-9-3-2-4-10-36/h2-30H.
What are the key properties of 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile?
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile 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 6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 123627774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).