6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C42H35N2O4P — CID 58409427

IUPAC6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(c1ccc(N2COc3ccccc3C2)cc1)(c1ccc(N2COc3ccccc3C2)cc1)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C42H35N2O4P/c1-42(49(45)41-17-9-5-13-37(41)36-12-4-8-16-40(36)48-49,32-18-22-34(23-19-32)43-26-30-10-2-6-14-38(30)46-28-43)33-20-24-35(25-21-33)44-27-31-11-3-7-15-39(31)47-29-44/h2-25H,26-29H2,1H3
InChIKeyKCGVQOSHGDUQJZ-UHFFFAOYSA-N
MW662.73 g/mol
LogP9.33
Rot. Bonds5

About 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 58409427) has the molecular formula C42H35N2O4P and a molecular weight of 662.73 g/mol. Its IUPAC name is 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID58409427
Molecular FormulaC42H35N2O4P
Molecular Weight662.73 g/mol
Exact Mass662.23
IUPAC Name6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(c1ccc(N2COc3ccccc3C2)cc1)(c1ccc(N2COc3ccccc3C2)cc1)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C42H35N2O4P/c1-42(49(45)41-17-9-5-13-37(41)36-12-4-8-16-40(36)48-49,32-18-22-34(23-19-32)43-26-30-10-2-6-14-38(30)46-28-43)33-20-24-35(25-21-33)44-27-31-11-3-7-15-39(31)47-29-44/h2-25H,26-29H2,1H3
InChIKeyKCGVQOSHGDUQJZ-UHFFFAOYSA-N
XLogP9.33
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 58409427) is 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is CC(c1ccc(N2COc3ccccc3C2)cc1)(c1ccc(N2COc3ccccc3C2)cc1)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is KCGVQOSHGDUQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N2O4P/c1-42(49(45)41-17-9-5-13-37(41)36-12-4-8-16-40(36)48-49,32-18-22-34(23-19-32)43-26-30-10-2-6-14-38(30)46-28-43)33-20-24-35(25-21-33)44-27-31-11-3-7-15-39(31)47-29-44/h2-25H,26-29H2,1H3.
What are the key properties of 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 662.73 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 58409427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).