12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole

C43H32N2S — CID 163782751

IUPAC12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESCC1C=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c(c54)SC4C=CC=CC64)c3)c3ccccc23)=CC1
InChIInChI=1S/C43H32N2S/c1-27-21-24-40-36(25-27)32-15-4-8-19-39(32)45(40)37-17-6-2-13-30(37)28-11-10-12-29(26-28)44-38-18-7-3-14-31(38)34-22-23-35-33-16-5-9-20-41(33)46-43(35)42(34)44/h2-20,22-27,33,41H,21H2,1H3
InChIKeyMPYSZOGTNMTDQL-UHFFFAOYSA-N
MW608.81 g/mol
LogP9.68
Rot. Bonds3

About 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole

12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163782751) has the molecular formula C43H32N2S and a molecular weight of 608.81 g/mol. Its IUPAC name is 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID163782751
Molecular FormulaC43H32N2S
Molecular Weight608.81 g/mol
Exact Mass608.23
IUPAC Name12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESCC1C=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c(c54)SC4C=CC=CC64)c3)c3ccccc23)=CC1
InChIInChI=1S/C43H32N2S/c1-27-21-24-40-36(25-27)32-15-4-8-19-39(32)45(40)37-17-6-2-13-30(37)28-11-10-12-29(26-28)44-38-18-7-3-14-31(38)34-22-23-35-33-16-5-9-20-41(33)46-43(35)42(34)44/h2-20,22-27,33,41H,21H2,1H3
InChIKeyMPYSZOGTNMTDQL-UHFFFAOYSA-N
XLogP9.68
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole
CID 123217032
12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126695508
2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456049
3-[6-methyl-9-(4-phenylphenyl)-6,7-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 90261695
12-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144564741
3-[9-[2-(5a,9a-dihydrodibenzothiophen-4-yl)benzimidazol-1-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 145202852
12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 145085186
11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
CID 166917497
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
5-(5a,9a-dihydrodibenzothiophen-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 123711389
12-(4-methylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 139539060

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 163782751) is 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole is CC1C=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c(c54)SC4C=CC=CC64)c3)c3ccccc23)=CC1.
What is the InChIKey of 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is MPYSZOGTNMTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2S/c1-27-21-24-40-36(25-27)32-15-4-8-19-39(32)45(40)37-17-6-2-13-30(37)28-11-10-12-29(26-28)44-38-18-7-3-14-31(38)34-22-23-35-33-16-5-9-20-41(33)46-43(35)42(34)44/h2-20,22-27,33,41H,21H2,1H3.
What are the key properties of 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 608.81 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163782751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).