4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole

C38H31NO2S — CID 155936254

IUPAC4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole
SMILESCc1ccc(-c2c3c(c4ccccc4c2-c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C3)cc1
InChIInChI=1S/C38H31NO2S/c1-26-17-21-30(22-18-26)37-34-25-35(28-11-5-3-6-12-28)39(42(40,41)31-23-19-27(2)20-24-31)38(34)33-16-10-9-15-32(33)36(37)29-13-7-4-8-14-29/h3-24,35H,25H2,1-2H3
InChIKeyVPRAPFBTNPUCMS-UHFFFAOYSA-N
MW565.74 g/mol
LogP9.28
Rot. Bonds5

About 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole

4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole (PubChem CID 155936254) has the molecular formula C38H31NO2S and a molecular weight of 565.74 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole
PubChem CID155936254
Molecular FormulaC38H31NO2S
Molecular Weight565.74 g/mol
Exact Mass565.21
IUPAC Name4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole
SMILESCc1ccc(-c2c3c(c4ccccc4c2-c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C3)cc1
InChIInChI=1S/C38H31NO2S/c1-26-17-21-30(22-18-26)37-34-25-35(28-11-5-3-6-12-28)39(42(40,41)31-23-19-27(2)20-24-31)38(34)33-16-10-9-15-32(33)36(37)29-13-7-4-8-14-29/h3-24,35H,25H2,1-2H3
InChIKeyVPRAPFBTNPUCMS-UHFFFAOYSA-N
XLogP9.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole?
The IUPAC name of 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole (CID 155936254) is 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole.
What is the SMILES notation for 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole?
The canonical SMILES for 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole is Cc1ccc(-c2c3c(c4ccccc4c2-c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C3)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole?
The InChIKey is VPRAPFBTNPUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO2S/c1-26-17-21-30(22-18-26)37-34-25-35(28-11-5-3-6-12-28)39(42(40,41)31-23-19-27(2)20-24-31)38(34)33-16-10-9-15-32(33)36(37)29-13-7-4-8-14-29/h3-24,35H,25H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole?
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole has a molecular weight of 565.74 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole is sourced from PubChem (CID 155936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).