[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane

C50H55N2O2P2+ — CID 87510440

IUPAC[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCC[N+]4(C)C)OCCN3)c1
InChIInChI=1S/C50H55N2O2P2/c1-31-19-32(2)24-39(23-31)55(40-25-33(3)20-34(4)26-40)45-13-11-43-49(53-17-15-51-43)47(45)48-46(14-12-44-50(48)54-18-16-52(44,9)10)56(41-27-35(5)21-36(6)28-41)42-29-37(7)22-38(8)30-42/h11-14,19-30,51H,15-18H2,1-10H3/q+1
InChIKeyNWYLXSGVOCDDGX-UHFFFAOYSA-N
MW777.95 g/mol
LogP9.10
Rot. Bonds7

About [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane

[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 87510440) has the molecular formula C50H55N2O2P2+ and a molecular weight of 777.95 g/mol. Its IUPAC name is [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID87510440
Molecular FormulaC50H55N2O2P2+
Molecular Weight777.95 g/mol
Exact Mass777.37
IUPAC Name[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCC[N+]4(C)C)OCCN3)c1
InChIInChI=1S/C50H55N2O2P2/c1-31-19-32(2)24-39(23-31)55(40-25-33(3)20-34(4)26-40)45-13-11-43-49(53-17-15-51-43)47(45)48-46(14-12-44-50(48)54-18-16-52(44,9)10)56(41-27-35(5)21-36(6)28-41)42-29-37(7)22-38(8)30-42/h11-14,19-30,51H,15-18H2,1-10H3/q+1
InChIKeyNWYLXSGVOCDDGX-UHFFFAOYSA-N
XLogP9.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.95
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane (CID 87510440) is [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCC[N+]4(C)C)OCCN3)c1.
What is the InChIKey of [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is NWYLXSGVOCDDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N2O2P2/c1-31-19-32(2)24-39(23-31)55(40-25-33(3)20-34(4)26-40)45-13-11-43-49(53-17-15-51-43)47(45)48-46(14-12-44-50(48)54-18-16-52(44,9)10)56(41-27-35(5)21-36(6)28-41)42-29-37(7)22-38(8)30-42/h11-14,19-30,51H,15-18H2,1-10H3/q+1.
What are the key properties of [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane?
[8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 777.95 g/mol, XLogP of 9.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-bis(3,5-dimethylphenyl)phosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium-7-yl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 87510440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).