hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)

C78H70N4O4S2 — CID 139182885

IUPAChexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)
SMILESCCCCCC.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1
InChIInChI=1S/2C36H28N2O2S.C6H14/c2*1-25-17-20-30(21-18-25)41(39,40)38-33-22-19-26(2)36(31(33)24-35(38)28-13-7-4-8-14-28)37-32-16-10-9-15-29(32)23-34(37)27-11-5-3-6-12-27;1-3-5-6-4-2/h2*3-24H,1-2H3;3-6H2,1-2H3
InChIKeyJPDSYUVBDWANAC-UHFFFAOYSA-N
MW1191.58 g/mol
LogP20.13
Rot. Bonds13

About hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)

hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole) (PubChem CID 139182885) has the molecular formula C78H70N4O4S2 and a molecular weight of 1191.58 g/mol. Its IUPAC name is hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole).

Molecular Properties

Compound Namehexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)
PubChem CID139182885
Molecular FormulaC78H70N4O4S2
Molecular Weight1191.58 g/mol
Exact Mass1190.48
IUPAC Namehexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)
SMILESCCCCCC.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1
InChIInChI=1S/2C36H28N2O2S.C6H14/c2*1-25-17-20-30(21-18-25)41(39,40)38-33-22-19-26(2)36(31(33)24-35(38)28-13-7-4-8-14-28)37-32-16-10-9-15-29(32)23-34(37)27-11-5-3-6-12-27;1-3-5-6-4-2/h2*3-24H,1-2H3;3-6H2,1-2H3
InChIKeyJPDSYUVBDWANAC-UHFFFAOYSA-N
XLogP20.13
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.58
LogP ≤ 520.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 174833
4-Methylbenzenesulfonate;trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium
CID 11979964
Au(TPPS)
CID 5742649
N-phenyl-4-[(1Z,4Z,9Z,15Z)-10,15,20-tris[4-(phenylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
CID 16129816
3-[9-[3-Carbazol-9-yl-5-[3-[9-[3,5-di(carbazol-9-yl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazol-3-yl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 58960675
3,4,8,9,13,14-Hexakis-phenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 101958709
1,3-Dimethyl-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 134959494
Tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
CID 135504731
4-methyl-N-[4-methyl-2-[5-methyl-1-(p-tolylsulfonyl)indol-2-yl]phenyl]benzenesulfonamide
CID 71592984
Manganese(III)-tetrakis(4-sulfonatophenyl)porphyrin
CID 5486694
5-[3-Fluoro-5-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 68063629
4-[6-(5-Fluoro-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]benzenesulfonic acid
CID 137466558

Frequently Asked Questions

What is the IUPAC name of hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)?
The IUPAC name of hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole) (CID 139182885) is hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole).
What is the SMILES notation for hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)?
The canonical SMILES for hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole) is CCCCCC.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(-n4c(-c5ccccc5)cc5ccccc54)c(C)ccc32)cc1.
What is the InChIKey of hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)?
The InChIKey is JPDSYUVBDWANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H28N2O2S.C6H14/c2*1-25-17-20-30(21-18-25)41(39,40)38-33-22-19-26(2)36(31(33)24-35(38)28-13-7-4-8-14-28)37-32-16-10-9-15-29(32)23-34(37)27-11-5-3-6-12-27;1-3-5-6-4-2/h2*3-24H,1-2H3;3-6H2,1-2H3.
What are the key properties of hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole)?
hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole) has a molecular weight of 1191.58 g/mol, XLogP of 20.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;bis(5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-(2-phenylindol-1-yl)indole) is sourced from PubChem (CID 139182885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).