N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine

C39H35NS — CID 170286412

IUPACN-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine
SMILESCCc1ccccc1-c1ccccc1-c1cccc2c3c(sc12)CCC=C3N(C)c1ccccc1C1C=CC=CC1
InChIInChI=1S/C39H35NS/c1-3-27-15-7-8-18-29(27)31-20-9-10-21-32(31)33-22-13-23-34-38-36(25-14-26-37(38)41-39(33)34)40(2)35-24-12-11-19-30(35)28-16-5-4-6-17-28/h4-13,15-16,18-25,28H,3,14,17,26H2,1-2H3
InChIKeyAQFDMWQSNLMQDC-UHFFFAOYSA-N
MW549.78 g/mol
LogP10.82
Rot. Bonds6

About N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine

N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine (PubChem CID 170286412) has the molecular formula C39H35NS and a molecular weight of 549.78 g/mol. Its IUPAC name is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine
PubChem CID170286412
Molecular FormulaC39H35NS
Molecular Weight549.78 g/mol
Exact Mass549.25
IUPAC NameN-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine
SMILESCCc1ccccc1-c1ccccc1-c1cccc2c3c(sc12)CCC=C3N(C)c1ccccc1C1C=CC=CC1
InChIInChI=1S/C39H35NS/c1-3-27-15-7-8-18-29(27)31-20-9-10-21-32(31)33-22-13-23-34-38-36(25-14-26-37(38)41-39(33)34)40(2)35-24-12-11-19-30(35)28-16-5-4-6-17-28/h4-13,15-16,18-25,28H,3,14,17,26H2,1-2H3
InChIKeyAQFDMWQSNLMQDC-UHFFFAOYSA-N
XLogP10.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine?
The IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine (CID 170286412) is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine.
What is the SMILES notation for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine?
The canonical SMILES for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine is CCc1ccccc1-c1ccccc1-c1cccc2c3c(sc12)CCC=C3N(C)c1ccccc1C1C=CC=CC1.
What is the InChIKey of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine?
The InChIKey is AQFDMWQSNLMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NS/c1-3-27-15-7-8-18-29(27)31-20-9-10-21-32(31)33-22-13-23-34-38-36(25-14-26-37(38)41-39(33)34)40(2)35-24-12-11-19-30(35)28-16-5-4-6-17-28/h4-13,15-16,18-25,28H,3,14,17,26H2,1-2H3.
What are the key properties of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine?
N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine has a molecular weight of 549.78 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-[2-(2-ethylphenyl)phenyl]-N-methyl-3,4-dihydrodibenzothiophen-1-amine is sourced from PubChem (CID 170286412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).