8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine

C31H24N2S — CID 126596466

IUPAC8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1C=Cc2c(n(-c3ccccc3-c3ccc4sc5cc(N)ccc5c4c3)c3ccccc23)C1
InChIInChI=1S/C31H24N2S/c1-19-10-13-24-23-7-3-5-9-28(23)33(29(24)16-19)27-8-4-2-6-22(27)20-11-15-30-26(17-20)25-14-12-21(32)18-31(25)34-30/h2-15,17-19H,16,32H2,1H3
InChIKeyUMMIGPJOOCUUJG-UHFFFAOYSA-N
MW456.61 g/mol
LogP8.45
Rot. Bonds2

About 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine

8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 126596466) has the molecular formula C31H24N2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound Name8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine
PubChem CID126596466
Molecular FormulaC31H24N2S
Molecular Weight456.61 g/mol
Exact Mass456.17
IUPAC Name8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1C=Cc2c(n(-c3ccccc3-c3ccc4sc5cc(N)ccc5c4c3)c3ccccc23)C1
InChIInChI=1S/C31H24N2S/c1-19-10-13-24-23-7-3-5-9-28(23)33(29(24)16-19)27-8-4-2-6-22(27)20-11-15-30-26(17-20)25-14-12-21(32)18-31(25)34-30/h2-15,17-19H,16,32H2,1H3
InChIKeyUMMIGPJOOCUUJG-UHFFFAOYSA-N
XLogP8.45
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine (CID 126596466) is 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine is CC1C=Cc2c(n(-c3ccccc3-c3ccc4sc5cc(N)ccc5c4c3)c3ccccc23)C1.
What is the InChIKey of 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is UMMIGPJOOCUUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2S/c1-19-10-13-24-23-7-3-5-9-28(23)33(29(24)16-19)27-8-4-2-6-22(27)20-11-15-30-26(17-20)25-14-12-21(32)18-31(25)34-30/h2-15,17-19H,16,32H2,1H3.
What are the key properties of 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine?
8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 456.61 g/mol, XLogP of 8.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 126596466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).