6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

C29H27N2O3PS2 — CID 89356561

IUPAC6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESOP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1S
InChIInChI=1S/C29H27N2O3PS2/c32-35(37)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31(35)36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27,36H,21H2,(H2,30,32,37)
InChIKeySIKLPSFJYZARJZ-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.58
Rot. Bonds4

About 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (PubChem CID 89356561) has the molecular formula C29H27N2O3PS2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.

Molecular Properties

Compound Name6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
PubChem CID89356561
Molecular FormulaC29H27N2O3PS2
Molecular Weight546.65 g/mol
Exact Mass546.12
IUPAC Name6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESOP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1S
InChIInChI=1S/C29H27N2O3PS2/c32-35(37)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31(35)36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27,36H,21H2,(H2,30,32,37)
InChIKeySIKLPSFJYZARJZ-UHFFFAOYSA-N
XLogP5.58
TPSA53.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The IUPAC name of 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (CID 89356561) is 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.
What is the SMILES notation for 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The canonical SMILES for 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is OP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1S.
What is the InChIKey of 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The InChIKey is SIKLPSFJYZARJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O3PS2/c32-35(37)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31(35)36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27,36H,21H2,(H2,30,32,37).
What are the key properties of 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine has a molecular weight of 546.65 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,8,8-tetraphenyl-5-sulfanyl-6-sulfanylidene-7,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is sourced from PubChem (CID 89356561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).