3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine

C41H32N2S — CID 146181891

IUPAC3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine
SMILESCC1=C(n2c3c(c4cc5ccccc5cc42)C=CCC3)C(c2cccc(-c3ccccc3)c2)Nc2sc3ccccc3c2C1
InChIInChI=1S/C41H32N2S/c1-26-22-35-33-19-8-10-21-38(33)44-41(35)42-39(31-17-11-16-28(23-31)27-12-3-2-4-13-27)40(26)43-36-20-9-7-18-32(36)34-24-29-14-5-6-15-30(29)25-37(34)43/h2-8,10-19,21,23-25,39,42H,9,20,22H2,1H3
InChIKeyOHEZCCRHKSBNGI-UHFFFAOYSA-N
MW584.79 g/mol
LogP11.28
Rot. Bonds3

About 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine

3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine (PubChem CID 146181891) has the molecular formula C41H32N2S and a molecular weight of 584.79 g/mol. Its IUPAC name is 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine.

Molecular Properties

Compound Name3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine
PubChem CID146181891
Molecular FormulaC41H32N2S
Molecular Weight584.79 g/mol
Exact Mass584.23
IUPAC Name3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine
SMILESCC1=C(n2c3c(c4cc5ccccc5cc42)C=CCC3)C(c2cccc(-c3ccccc3)c2)Nc2sc3ccccc3c2C1
InChIInChI=1S/C41H32N2S/c1-26-22-35-33-19-8-10-21-38(33)44-41(35)42-39(31-17-11-16-28(23-31)27-12-3-2-4-13-27)40(26)43-36-20-9-7-18-32(36)34-24-29-14-5-6-15-30(29)25-37(34)43/h2-8,10-19,21,23-25,39,42H,9,20,22H2,1H3
InChIKeyOHEZCCRHKSBNGI-UHFFFAOYSA-N
XLogP11.28
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
6-dibenzothiophen-2-yl-9-methyl-1,2-dihydrocarbazole
CID 144578730
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
6-[9-(3-dibenzothiophen-2-ylphenyl)-7,8-dihydrocarbazol-3-yl]-2,9-diphenyl-[1,3]thiazolo[4,5-b]carbazole
CID 144788176
6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 163863686
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170137926
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931
11-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170138762
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 170135163

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine?
The IUPAC name of 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine (CID 146181891) is 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine.
What is the SMILES notation for 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine?
The canonical SMILES for 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine is CC1=C(n2c3c(c4cc5ccccc5cc42)C=CCC3)C(c2cccc(-c3ccccc3)c2)Nc2sc3ccccc3c2C1.
What is the InChIKey of 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine?
The InChIKey is OHEZCCRHKSBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2S/c1-26-22-35-33-19-8-10-21-38(33)44-41(35)42-39(31-17-11-16-28(23-31)27-12-3-2-4-13-27)40(26)43-36-20-9-7-18-32(36)34-24-29-14-5-6-15-30(29)25-37(34)43/h2-8,10-19,21,23-25,39,42H,9,20,22H2,1H3.
What are the key properties of 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine?
3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine has a molecular weight of 584.79 g/mol, XLogP of 11.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydrobenzo[b]carbazol-5-yl)-4-methyl-2-(3-phenylphenyl)-2,5-dihydro-1H-[1]benzothiolo[2,3-b]azepine is sourced from PubChem (CID 146181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).