1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol

C43H36OS — CID 177434451

IUPAC1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol
SMILESCCCCSCc1ccc2ccccc2c1-c1c(O)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2ccccc12
InChIInChI=1S/C43H36OS/c1-2-3-24-45-29-34-23-22-32-18-10-12-20-38(32)41(34)42-39-21-13-11-19-33(39)28-40(43(42)44)37-26-35(30-14-6-4-7-15-30)25-36(27-37)31-16-8-5-9-17-31/h4-23,25-28,44H,2-3,24,29H2,1H3
InChIKeySQMKUWZDFNYJII-UHFFFAOYSA-N
MW600.83 g/mol
LogP12.40
Rot. Bonds9

About 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol

1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol (PubChem CID 177434451) has the molecular formula C43H36OS and a molecular weight of 600.83 g/mol. Its IUPAC name is 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol
PubChem CID177434451
Molecular FormulaC43H36OS
Molecular Weight600.83 g/mol
Exact Mass600.25
IUPAC Name1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol
SMILESCCCCSCc1ccc2ccccc2c1-c1c(O)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2ccccc12
InChIInChI=1S/C43H36OS/c1-2-3-24-45-29-34-23-22-32-18-10-12-20-38(32)41(34)42-39-21-13-11-19-33(39)28-40(43(42)44)37-26-35(30-14-6-4-7-15-30)25-36(27-37)31-16-8-5-9-17-31/h4-23,25-28,44H,2-3,24,29H2,1H3
InChIKeySQMKUWZDFNYJII-UHFFFAOYSA-N
XLogP12.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichlorotitanium;1-(2-hydroxy-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-ol
CID 58639284
1-naphthalen-1-yl-3-phenylnaphthalen-2-ol
CID 11982733
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933
3-(3,5-diphenylphenyl)-1-[2-hydroxy-6-(trifluoromethyl)naphthalen-1-yl]-6-(trifluoromethyl)naphthalen-2-ol
CID 122228290
4-butylsulfanyl-2,6-diphenylphenol
CID 66619517
1,3-diphenylnaphthalen-2-ol;1-methyl-2-naphthalen-1-ylnaphthalene;2-phenylnaphthalen-1-ol
CID 160917683
1-(3,5-dibutyl-4-hydroxyphenyl)naphthalen-2-ol
CID 142599446
1-phenyl-2-propylnaphthalene
CID 102463751
1-[2-(3,5-diphenylphenyl)naphthalen-1-yl]naphthalen-2-ol;phosphoric acid
CID 174991429
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
CID 141259435
3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 10887045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol?
The IUPAC name of 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol (CID 177434451) is 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol.
What is the SMILES notation for 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol?
The canonical SMILES for 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol is CCCCSCc1ccc2ccccc2c1-c1c(O)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2ccccc12.
What is the InChIKey of 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol?
The InChIKey is SQMKUWZDFNYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36OS/c1-2-3-24-45-29-34-23-22-32-18-10-12-20-38(32)41(34)42-39-21-13-11-19-33(39)28-40(43(42)44)37-26-35(30-14-6-4-7-15-30)25-36(27-37)31-16-8-5-9-17-31/h4-23,25-28,44H,2-3,24,29H2,1H3.
What are the key properties of 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol?
1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol has a molecular weight of 600.83 g/mol, XLogP of 12.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylsulfanylmethyl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)naphthalen-2-ol is sourced from PubChem (CID 177434451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).