12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole

C46H30N2S — CID 167148692

IUPAC12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESC1=Cc2c(n(-c3cccc4ccccc34)c3c2cc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)c2sc4ccccc4c23)CC1
InChIInChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-40-21-9-6-18-33(40)37-27-30(25-26-42(37)47)36-28-38-34-19-7-10-22-41(34)48(39-23-12-14-29-13-4-5-17-32(29)39)45(38)44-35-20-8-11-24-43(35)49-46(36)44/h1-9,11-21,23-28H,10,22H2
InChIKeyBSBQZKQLBGHQIC-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.88
Rot. Bonds3

About 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole

12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167148692) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
PubChem CID167148692
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
SMILESC1=Cc2c(n(-c3cccc4ccccc34)c3c2cc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)c2sc4ccccc4c23)CC1
InChIInChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-40-21-9-6-18-33(40)37-27-30(25-26-42(37)47)36-28-38-34-19-7-10-22-41(34)48(39-23-12-14-29-13-4-5-17-32(29)39)45(38)44-35-20-8-11-24-43(35)49-46(36)44/h1-9,11-21,23-28H,10,22H2
InChIKeyBSBQZKQLBGHQIC-UHFFFAOYSA-N
XLogP12.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 163863686
12-naphthalen-2-yl-6-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-2-yl-6-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 159473458
6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;6-(9-naphthalen-2-ylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 161013402
12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167148599
12-naphthalen-1-yl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 134530240
12-naphthalen-2-yl-5-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-2-yl-5-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-1-yl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
CID 159922238
5-(9-naphthalen-1-ylcarbazol-3-yl)-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(3-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160706805
6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
3-[9-(4-dibenzofuran-4-yldibenzothiophen-2-yl)-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 170203450
12-naphthalen-1-yl-6-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-6-(9-phenylcarbazol-1-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-6-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-6-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 159358561
8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530388

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole (CID 167148692) is 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole is C1=Cc2c(n(-c3cccc4ccccc34)c3c2cc(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)c2sc4ccccc4c23)CC1.
What is the InChIKey of 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is BSBQZKQLBGHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-40-21-9-6-18-33(40)37-27-30(25-26-42(37)47)36-28-38-34-19-7-10-22-41(34)48(39-23-12-14-29-13-4-5-17-32(29)39)45(38)44-35-20-8-11-24-43(35)49-46(36)44/h1-9,11-21,23-28H,10,22H2.
What are the key properties of 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole?
12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 642.83 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167148692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).