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

C29H27N2O3PS — CID 58900529

IUPAC6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESOP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C29H27N2O3PS/c32-35(36)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31-35,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,36)
InChIKeyDMGAFQRSRKWEPJ-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.03
Rot. Bonds4

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

6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (PubChem CID 58900529) has the molecular formula C29H27N2O3PS and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.

Molecular Properties

Compound Name6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
PubChem CID58900529
Molecular FormulaC29H27N2O3PS
Molecular Weight514.59 g/mol
Exact Mass514.15
IUPAC Name6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESOP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C29H27N2O3PS/c32-35(36)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31-35,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,36)
InChIKeyDMGAFQRSRKWEPJ-UHFFFAOYSA-N
XLogP5.03
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The IUPAC name of 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (CID 58900529) is 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.
What is the SMILES notation for 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The canonical SMILES for 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is OP1(=S)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1.
What is the InChIKey of 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The InChIKey is DMGAFQRSRKWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O3PS/c32-35(36)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(34-21-33-26)29(31-35,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,36).
What are the key properties of 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine has a molecular weight of 514.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,8,8-tetraphenyl-6-sulfanylidene-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is sourced from PubChem (CID 58900529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).