3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile

C48H36N4 — CID 155017021

IUPAC3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2C=CC=C(c3cccc(N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5C5C=CCCC54)c3)N2)c1
InChIInChI=1S/C48H36N4/c49-31-32-11-8-12-35(27-32)43-19-10-20-44(50-43)36-13-9-16-38(28-36)52-46-22-7-5-18-40(46)42-30-34(24-26-48(42)52)33-23-25-47-41(29-33)39-17-4-6-21-45(39)51(47)37-14-2-1-3-15-37/h1-6,8-21,23-30,40,43,46,50H,7,22H2
InChIKeyBONYQDCCVYDGQD-UHFFFAOYSA-N
MW668.84 g/mol
LogP11.52
Rot. Bonds5

About 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile

3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile (PubChem CID 155017021) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
PubChem CID155017021
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2C=CC=C(c3cccc(N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5C5C=CCCC54)c3)N2)c1
InChIInChI=1S/C48H36N4/c49-31-32-11-8-12-35(27-32)43-19-10-20-44(50-43)36-13-9-16-38(28-36)52-46-22-7-5-18-40(46)42-30-34(24-26-48(42)52)33-23-25-47-41(29-33)39-17-4-6-21-45(39)51(47)37-14-2-1-3-15-37/h1-6,8-21,23-30,40,43,46,50H,7,22H2
InChIKeyBONYQDCCVYDGQD-UHFFFAOYSA-N
XLogP11.52
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile
CID 155086639
9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
CID 155471699
3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956980
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
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
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile?
The IUPAC name of 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile (CID 155017021) is 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile?
The canonical SMILES for 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile is N#Cc1cccc(C2C=CC=C(c3cccc(N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5C5C=CCCC54)c3)N2)c1.
What is the InChIKey of 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile?
The InChIKey is BONYQDCCVYDGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4/c49-31-32-11-8-12-35(27-32)43-19-10-20-44(50-43)36-13-9-16-38(28-36)52-46-22-7-5-18-40(46)42-30-34(24-26-48(42)52)33-23-25-47-41(29-33)39-17-4-6-21-45(39)51(47)37-14-2-1-3-15-37/h1-6,8-21,23-30,40,43,46,50H,7,22H2.
What are the key properties of 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile?
3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile has a molecular weight of 668.84 g/mol, XLogP of 11.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile is sourced from PubChem (CID 155017021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).