2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C47H32S2 — CID 158740959

IUPAC2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(CC2(Cc3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3c(ccc4ccccc34)Sc3ccc4ccccc4c32)cc1
InChIInChI=1S/C47H32S2/c1-2-10-31(11-3-1)29-47(30-32-18-20-33(21-19-32)36-22-25-40-39-16-8-9-17-41(39)48-44(40)28-36)45-37-14-6-4-12-34(37)23-26-42(45)49-43-27-24-35-13-5-7-15-38(35)46(43)47/h1-28H,29-30H2
InChIKeyWNFXAZIZAACXMD-UHFFFAOYSA-N
MW660.91 g/mol
LogP13.26
Rot. Bonds5

About 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 158740959) has the molecular formula C47H32S2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID158740959
Molecular FormulaC47H32S2
Molecular Weight660.91 g/mol
Exact Mass660.19
IUPAC Name2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(CC2(Cc3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3c(ccc4ccccc34)Sc3ccc4ccccc4c32)cc1
InChIInChI=1S/C47H32S2/c1-2-10-31(11-3-1)29-47(30-32-18-20-33(21-19-32)36-22-25-40-39-16-8-9-17-41(39)48-44(40)28-36)45-37-14-6-4-12-34(37)23-26-42(45)49-43-27-24-35-13-5-7-15-38(35)46(43)47/h1-28H,29-30H2
InChIKeyWNFXAZIZAACXMD-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177297928
3-[4-(2-methylpropyl)phenyl]dibenzothiophene
CID 170134623
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158571909
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 158740959) is 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(CC2(Cc3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3c(ccc4ccccc34)Sc3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is WNFXAZIZAACXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32S2/c1-2-10-31(11-3-1)29-47(30-32-18-20-33(21-19-32)36-22-25-40-39-16-8-9-17-41(39)48-44(40)28-36)45-37-14-6-4-12-34(37)23-26-42(45)49-43-27-24-35-13-5-7-15-38(35)46(43)47/h1-28H,29-30H2.
What are the key properties of 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 660.91 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(4-dibenzothiophen-3-ylphenyl)methyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 158740959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).