2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile

C43H34N4 — CID 165083634

IUPAC2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile
SMILESCC1(N2c3ccccc3C3C=CC=C[C@H]32)CC(c2cccc(-c3ccccc3C#N)c2)=CC(n2c3ccccc3c3ccccc32)N1
InChIInChI=1S/C43H34N4/c1-43(47-40-23-10-6-19-36(40)37-20-7-11-24-41(37)47)27-32(29-14-12-15-30(25-29)33-16-3-2-13-31(33)28-44)26-42(45-43)46-38-21-8-4-17-34(38)35-18-5-9-22-39(35)46/h2-26,36,40,42,45H,27H2,1H3/t36?,40-,42?,43?/m1/s1
InChIKeyVNOIPGZJGNQNKJ-RUVGWKBFSA-N
MW606.77 g/mol
LogP9.72
Rot. Bonds4

About 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile

2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile (PubChem CID 165083634) has the molecular formula C43H34N4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile
PubChem CID165083634
Molecular FormulaC43H34N4
Molecular Weight606.77 g/mol
Exact Mass606.28
IUPAC Name2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile
SMILESCC1(N2c3ccccc3C3C=CC=C[C@H]32)CC(c2cccc(-c3ccccc3C#N)c2)=CC(n2c3ccccc3c3ccccc32)N1
InChIInChI=1S/C43H34N4/c1-43(47-40-23-10-6-19-36(40)37-20-7-11-24-41(37)47)27-32(29-14-12-15-30(25-29)33-16-3-2-13-31(33)28-44)26-42(45-43)46-38-21-8-4-17-34(38)35-18-5-9-22-39(35)46/h2-26,36,40,42,45H,27H2,1H3/t36?,40-,42?,43?/m1/s1
InChIKeyVNOIPGZJGNQNKJ-RUVGWKBFSA-N
XLogP9.72
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexene-1-carbonitrile
CID 146519250
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
3-(4-carbazol-9-yl-3-cyanophenyl)-2-[6-[3-methyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 167280093
8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile
CID 167280503
3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 167280840
3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
CID 126596377
5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167280979
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1-carbonitrile
CID 155080592
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile
CID 146495047
5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292770

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile (CID 165083634) is 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile is CC1(N2c3ccccc3C3C=CC=C[C@H]32)CC(c2cccc(-c3ccccc3C#N)c2)=CC(n2c3ccccc3c3ccccc32)N1.
What is the InChIKey of 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile?
The InChIKey is VNOIPGZJGNQNKJ-RUVGWKBFSA-N. The full InChI is InChI=1S/C43H34N4/c1-43(47-40-23-10-6-19-36(40)37-20-7-11-24-41(37)47)27-32(29-14-12-15-30(25-29)33-16-3-2-13-31(33)28-44)26-42(45-43)46-38-21-8-4-17-34(38)35-18-5-9-22-39(35)46/h2-26,36,40,42,45H,27H2,1H3/t36?,40-,42?,43?/m1/s1.
What are the key properties of 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile?
2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile has a molecular weight of 606.77 g/mol, XLogP of 9.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 165083634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).