6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline

C43H32NOPS — CID 144984402

IUPAC6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline
SMILESO=P(C1=C[C@H]2C=CC(C3C=C(c4nc5ccccc5c5sc6ccccc6c45)C=CC3)=CC2C=C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32NOPS/c45-46(34-14-3-1-4-15-34,35-16-5-2-6-17-35)36-25-24-31-26-30(22-23-32(31)28-36)29-12-11-13-33(27-29)42-41-38-19-8-10-21-40(38)47-43(41)37-18-7-9-20-39(37)44-42/h1-11,13-29,31-32H,12H2/t29?,31?,32-/m1/s1
InChIKeySAMWZJQIKZDUQX-GFYZXZBBSA-N
MW641.78 g/mol
LogP10.76
Rot. Bonds5

About 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline

6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 144984402) has the molecular formula C43H32NOPS and a molecular weight of 641.78 g/mol. Its IUPAC name is 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID144984402
Molecular FormulaC43H32NOPS
Molecular Weight641.78 g/mol
Exact Mass641.19
IUPAC Name6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline
SMILESO=P(C1=C[C@H]2C=CC(C3C=C(c4nc5ccccc5c5sc6ccccc6c45)C=CC3)=CC2C=C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32NOPS/c45-46(34-14-3-1-4-15-34,35-16-5-2-6-17-35)36-25-24-31-26-30(22-23-32(31)28-36)29-12-11-13-33(27-29)42-41-38-19-8-10-21-40(38)47-43(41)37-18-7-9-20-39(37)44-42/h1-11,13-29,31-32H,12H2/t29?,31?,32-/m1/s1
InChIKeySAMWZJQIKZDUQX-GFYZXZBBSA-N
XLogP10.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline (CID 144984402) is 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline is O=P(C1=C[C@H]2C=CC(C3C=C(c4nc5ccccc5c5sc6ccccc6c45)C=CC3)=CC2C=C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is SAMWZJQIKZDUQX-GFYZXZBBSA-N. The full InChI is InChI=1S/C43H32NOPS/c45-46(34-14-3-1-4-15-34,35-16-5-2-6-17-35)36-25-24-31-26-30(22-23-32(31)28-36)29-12-11-13-33(27-29)42-41-38-19-8-10-21-40(38)47-43(41)37-18-7-9-20-39(37)44-42/h1-11,13-29,31-32H,12H2/t29?,31?,32-/m1/s1.
What are the key properties of 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline?
6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 641.78 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 144984402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).