6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile

C45H27N3 — CID 155369921

IUPAC6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
SMILESN#Cc1ccc2ccc3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc54)cc3c2c1
InChIInChI=1S/C45H27N3/c46-28-29-17-18-30-19-20-31-21-23-34(27-40(31)39(30)25-29)48-41-14-6-4-11-36(41)37-24-22-32(26-44(37)48)35-13-8-16-43-45(35)38-12-5-7-15-42(38)47(43)33-9-2-1-3-10-33/h1-27H
InChIKeyILSVSUDCIYPMSL-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.73
Rot. Bonds3

About 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile

6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile (PubChem CID 155369921) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
PubChem CID155369921
Molecular FormulaC45H27N3
Molecular Weight609.73 g/mol
Exact Mass609.22
IUPAC Name6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
SMILESN#Cc1ccc2ccc3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc54)cc3c2c1
InChIInChI=1S/C45H27N3/c46-28-29-17-18-30-19-20-31-21-23-34(27-40(31)39(30)25-29)48-41-14-6-4-11-36(41)37-24-22-32(26-44(37)48)35-13-8-16-43-45(35)38-12-5-7-15-42(38)47(43)33-9-2-1-3-10-33/h1-27H
InChIKeyILSVSUDCIYPMSL-UHFFFAOYSA-N
XLogP11.73
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[9-(6-isocyanophenanthren-3-yl)carbazol-3-yl]-9-phenylcarbazole;6-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-2-carbonitrile;7-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-2-carbonitrile;7-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 162198701
6-[3-(9-phenylcarbazol-1-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 155369918
3-methyl-4-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 122418166
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
2-[3-(2-phenylphenyl)carbazol-9-yl]benzo[c]phenanthrene-11-carbonitrile
CID 145009443
4-[9-[4-(3,5-diphenylphenyl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 118231228
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
3-(9-phenylcarbazol-4-yl)-9-triphenylen-2-ylcarbazole
CID 146270951
4-(9-phenylcarbazol-2-yl)-9-[2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]carbazole
CID 170386628
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
3,9-diphenyl-6-[2-(9-phenylcarbazol-2-yl)-5-[4-[3-[2-[9-(4-phenylphenyl)carbazol-2-yl]carbazol-9-yl]carbazol-9-yl]phenyl]carbazol-9-yl]carbazole
CID 137420817
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724

Frequently Asked Questions

What is the IUPAC name of 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile?
The IUPAC name of 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile (CID 155369921) is 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile.
What is the SMILES notation for 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile?
The canonical SMILES for 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile is N#Cc1ccc2ccc3ccc(-n4c5ccccc5c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc54)cc3c2c1.
What is the InChIKey of 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile?
The InChIKey is ILSVSUDCIYPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c46-28-29-17-18-30-19-20-31-21-23-34(27-40(31)39(30)25-29)48-41-14-6-4-11-36(41)37-24-22-32(26-44(37)48)35-13-8-16-43-45(35)38-12-5-7-15-42(38)47(43)33-9-2-1-3-10-33/h1-27H.
What are the key properties of 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile?
6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile has a molecular weight of 609.73 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile is sourced from PubChem (CID 155369921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).