(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

C74H58S4+2 — CID 160622812

IUPAC(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
SMILESCc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H31S2.C36H27S2/c1-28-11-9-10-16-38(28)40(35-23-19-33(20-24-35)31-14-7-4-8-15-31)36-25-26-37(29(2)27-36)39-34-21-17-32(18-22-34)30-12-5-3-6-13-30;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29/h3-27H,1-2H3;1-27H/q2*+1
InChIKeyRGXOODLQZHYOOO-UHFFFAOYSA-N
MW1075.55 g/mol
LogP21.15
Rot. Bonds14

About (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (PubChem CID 160622812) has the molecular formula C74H58S4+2 and a molecular weight of 1075.55 g/mol. Its IUPAC name is (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Name(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
PubChem CID160622812
Molecular FormulaC74H58S4+2
Molecular Weight1075.55 g/mol
Exact Mass1074.34
IUPAC Name(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
SMILESCc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H31S2.C36H27S2/c1-28-11-9-10-16-38(28)40(35-23-19-33(20-24-35)31-14-7-4-8-15-31)36-25-26-37(29(2)27-36)39-34-21-17-32(18-22-34)30-12-5-3-6-13-30;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29/h3-27H,1-2H3;1-27H/q2*+1
InChIKeyRGXOODLQZHYOOO-UHFFFAOYSA-N
XLogP21.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.55
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium
CID 154485672
bis(4-fluorophenyl)-(4-phenylsulfanylphenyl)sulfanium;bis(4-hydroxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(2-chlorophenyl)-(3-chloro-4-phenylsulfanylphenyl)-phenylsulfanium;diphenyl-(4-phenylsulfanylphenyl)sulfanium;bis((2-methylphenyl)-(3-methyl-4-phenylsulfanylphenyl)-phenylsulfanium)
CID 158992949
diphenyl-[4-(4-phenylsulfanylphenyl)phenyl]sulfanium
CID 140741745
bis(4-diphenylsulfoniophenyl)-phenylsulfanium;diphenyl-[4-[phenyl-(4-phenylsulfanylphenyl)sulfonio]phenyl]sulfanium;(4-diphenylsulfoniophenyl)-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)phenyl]-diphenylsulfanium
CID 158008394
9-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-10-phenylanthracene
CID 142424791
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium
CID 143426165
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate
CID 87706621
(3-methoxyphenyl)-[2-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium
CID 147710735
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (CID 160622812) is (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is Cc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is RGXOODLQZHYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31S2.C36H27S2/c1-28-11-9-10-16-38(28)40(35-23-19-33(20-24-35)31-14-7-4-8-15-31)36-25-26-37(29(2)27-36)39-34-21-17-32(18-22-34)30-12-5-3-6-13-30;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29/h3-27H,1-2H3;1-27H/q2*+1.
What are the key properties of (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?
(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 1075.55 g/mol, XLogP of 21.15, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 160622812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).