6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline

C40H28NOPS — CID 144984368

IUPAC6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESO=P(Cc1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C40H28NOPS/c42-43(32-13-5-2-6-14-32,27-28-11-3-1-4-12-28)33-25-23-30(24-26-33)29-19-21-31(22-20-29)39-38-35-16-8-10-18-37(35)44-40(38)34-15-7-9-17-36(34)41-39/h1-26H,27H2
InChIKeyJQZZTDCCCFBXMV-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.45
Rot. Bonds6

About 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline

6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 144984368) has the molecular formula C40H28NOPS and a molecular weight of 601.71 g/mol. Its IUPAC name is 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID144984368
Molecular FormulaC40H28NOPS
Molecular Weight601.71 g/mol
Exact Mass601.16
IUPAC Name6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESO=P(Cc1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C40H28NOPS/c42-43(32-13-5-2-6-14-32,27-28-11-3-1-4-12-28)33-25-23-30(24-26-33)29-19-21-31(22-20-29)39-38-35-16-8-10-18-37(35)44-40(38)34-15-7-9-17-36(34)41-39/h1-26H,27H2
InChIKeyJQZZTDCCCFBXMV-UHFFFAOYSA-N
XLogP10.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123000
6-[4-(4-diphenylphosphorylphenyl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159989532
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 144984368) is 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is O=P(Cc1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is JQZZTDCCCFBXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28NOPS/c42-43(32-13-5-2-6-14-32,27-28-11-3-1-4-12-28)33-25-23-30(24-26-33)29-19-21-31(22-20-29)39-38-35-16-8-10-18-37(35)44-40(38)34-15-7-9-17-36(34)41-39/h1-26H,27H2.
What are the key properties of 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 601.71 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[benzyl(phenyl)phosphoryl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 144984368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).