7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole

C40H26BrNS — CID 145148636

IUPAC7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cc2sc3c(c2c2c1c1ccccc1n2-c1cc(-c2ccccc2)cc(-c2cccc4ccccc24)c1)CCC=C3
InChIInChI=1S/C40H26BrNS/c41-34-24-37-39(33-17-7-9-20-36(33)43-37)40-38(34)32-16-6-8-19-35(32)42(40)29-22-27(25-11-2-1-3-12-25)21-28(23-29)31-18-10-14-26-13-4-5-15-30(26)31/h1-6,8-16,18-24H,7,17H2
InChIKeyOKELNAGYFWLPGM-UHFFFAOYSA-N
MW632.63 g/mol
LogP12.21
Rot. Bonds3

About 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole

7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole (PubChem CID 145148636) has the molecular formula C40H26BrNS and a molecular weight of 632.63 g/mol. Its IUPAC name is 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole
PubChem CID145148636
Molecular FormulaC40H26BrNS
Molecular Weight632.63 g/mol
Exact Mass631.10
IUPAC Name7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cc2sc3c(c2c2c1c1ccccc1n2-c1cc(-c2ccccc2)cc(-c2cccc4ccccc24)c1)CCC=C3
InChIInChI=1S/C40H26BrNS/c41-34-24-37-39(33-17-7-9-20-36(33)43-37)40-38(34)32-16-6-8-19-35(32)42(40)29-22-27(25-11-2-1-3-12-25)21-28(23-29)31-18-10-14-26-13-4-5-15-30(26)31/h1-6,8-16,18-24H,7,17H2
InChIKeyOKELNAGYFWLPGM-UHFFFAOYSA-N
XLogP12.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(8,9-dihydrodibenzothiophen-3-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-2-amine
CID 175613411
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736
18-[4-(2-naphthalen-1-yl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130222549
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline
CID 166660188
12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167148599
3-bromo-9-[3-naphthalen-1-yl-5-(2-phenylphenyl)phenyl]carbazole
CID 118087614
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
CID 142614622
4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-9-naphthalen-1-ylcarbazole
CID 146262872
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
3-bromo-9-(3,5-dinaphthalen-1-ylphenyl)carbazole
CID 118087817
3-[2-[9-[3-naphthalen-1-yl-5-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]-N-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118087718
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 137483276

Frequently Asked Questions

What is the IUPAC name of 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole (CID 145148636) is 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole is Brc1cc2sc3c(c2c2c1c1ccccc1n2-c1cc(-c2ccccc2)cc(-c2cccc4ccccc24)c1)CCC=C3.
What is the InChIKey of 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is OKELNAGYFWLPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BrNS/c41-34-24-37-39(33-17-7-9-20-36(33)43-37)40-38(34)32-16-6-8-19-35(32)42(40)29-22-27(25-11-2-1-3-12-25)21-28(23-29)31-18-10-14-26-13-4-5-15-30(26)31/h1-6,8-16,18-24H,7,17H2.
What are the key properties of 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole?
7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 632.63 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 145148636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).