(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium

C36H35NO2P2+2 — CID 129036863

IUPAC(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium
SMILESCOc1ccccc1[P+]1(c2ccccc2OC)CCCN2c3ccccc3[P+](c3ccccc3)(c3ccccc3)[C@@H]21
InChIInChI=1S/C36H35NO2P2/c1-38-31-21-10-13-24-34(31)40(35-25-14-11-22-32(35)39-2)27-15-26-37-30-20-9-12-23-33(30)41(36(37)40,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-25,36H,15,26-27H2,1-2H3/q+2/t36-/m0/s1
InChIKeyHJUXRMXJBVSJCI-BHVANESWSA-N
MW575.63 g/mol
LogP6.17
Rot. Bonds6

About (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium

(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium (PubChem CID 129036863) has the molecular formula C36H35NO2P2+2 and a molecular weight of 575.63 g/mol. Its IUPAC name is (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium.

Molecular Properties

Compound Name(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium
PubChem CID129036863
Molecular FormulaC36H35NO2P2+2
Molecular Weight575.63 g/mol
Exact Mass575.21
IUPAC Name(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium
SMILESCOc1ccccc1[P+]1(c2ccccc2OC)CCCN2c3ccccc3[P+](c3ccccc3)(c3ccccc3)[C@@H]21
InChIInChI=1S/C36H35NO2P2/c1-38-31-21-10-13-24-34(31)40(35-25-14-11-22-32(35)39-2)27-15-26-37-30-20-9-12-23-33(30)41(36(37)40,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-25,36H,15,26-27H2,1-2H3/q+2/t36-/m0/s1
InChIKeyHJUXRMXJBVSJCI-BHVANESWSA-N
XLogP6.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.17
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 (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium?
The IUPAC name of (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium (CID 129036863) is (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium.
What is the SMILES notation for (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium?
The canonical SMILES for (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium is COc1ccccc1[P+]1(c2ccccc2OC)CCCN2c3ccccc3[P+](c3ccccc3)(c3ccccc3)[C@@H]21.
What is the InChIKey of (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium?
The InChIKey is HJUXRMXJBVSJCI-BHVANESWSA-N. The full InChI is InChI=1S/C36H35NO2P2/c1-38-31-21-10-13-24-34(31)40(35-25-14-11-22-32(35)39-2)27-15-26-37-30-20-9-12-23-33(30)41(36(37)40,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-25,36H,15,26-27H2,1-2H3/q+2/t36-/m0/s1.
What are the key properties of (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium?
(10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium has a molecular weight of 575.63 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-1,1-bis(2-methoxyphenyl)-10,10-diphenyl-2,3,4,10a-tetrahydro-[1,3]azaphosphinino[1,2-a][1,3]benzazaphosphole-1,10-diium is sourced from PubChem (CID 129036863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).