2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile

C32H26FN3 — CID 146518068

IUPAC2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile
SMILESCC12C=CC=CC1N(c1ccccc1C#N)c1ccc(N3C4=C(C(F)=CCC4)C4=CC=CCC43)cc12
InChIInChI=1S/C32H26FN3/c1-32-18-7-6-15-30(32)36(26-12-4-2-9-21(26)20-34)28-17-16-22(19-24(28)32)35-27-13-5-3-10-23(27)31-25(33)11-8-14-29(31)35/h2-7,9-12,15-19,27,30H,8,13-14H2,1H3
InChIKeyBRDDPGPLCRQJCJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP7.44
Rot. Bonds2

About 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile

2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile (PubChem CID 146518068) has the molecular formula C32H26FN3 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile
PubChem CID146518068
Molecular FormulaC32H26FN3
Molecular Weight471.58 g/mol
Exact Mass471.21
IUPAC Name2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile
SMILESCC12C=CC=CC1N(c1ccccc1C#N)c1ccc(N3C4=C(C(F)=CCC4)C4=CC=CCC43)cc12
InChIInChI=1S/C32H26FN3/c1-32-18-7-6-15-30(32)36(26-12-4-2-9-21(26)20-34)28-17-16-22(19-24(28)32)35-27-13-5-3-10-23(27)31-25(33)11-8-14-29(31)35/h2-7,9-12,15-19,27,30H,8,13-14H2,1H3
InChIKeyBRDDPGPLCRQJCJ-UHFFFAOYSA-N
XLogP7.44
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile (CID 146518068) is 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile is CC12C=CC=CC1N(c1ccccc1C#N)c1ccc(N3C4=C(C(F)=CCC4)C4=CC=CCC43)cc12.
What is the InChIKey of 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile?
The InChIKey is BRDDPGPLCRQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3/c1-32-18-7-6-15-30(32)36(26-12-4-2-9-21(26)20-34)28-17-16-22(19-24(28)32)35-27-13-5-3-10-23(27)31-25(33)11-8-14-29(31)35/h2-7,9-12,15-19,27,30H,8,13-14H2,1H3.
What are the key properties of 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile?
2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile has a molecular weight of 471.58 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1,2,8,8a-tetrahydrocarbazol-9-yl)-4b-methyl-8aH-carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146518068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).