4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine

C30H29N2O3P — CID 102125443

IUPAC4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2ccc(C3(P4(=O)Oc5ccccc5-c5ccccc54)CCCCC3)cc2)c(N)c1
InChIInChI=1S/C30H29N2O3P/c31-22-14-17-28(26(32)20-22)34-23-15-12-21(13-16-23)30(18-6-1-7-19-30)36(33)29-11-5-3-9-25(29)24-8-2-4-10-27(24)35-36/h2-5,8-17,20H,1,6-7,18-19,31-32H2
InChIKeyYFUUTHRVRGXLDD-UHFFFAOYSA-N
MW496.55 g/mol
LogP7.47
Rot. Bonds4

About 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine

4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine (PubChem CID 102125443) has the molecular formula C30H29N2O3P and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine
PubChem CID102125443
Molecular FormulaC30H29N2O3P
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Name4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2ccc(C3(P4(=O)Oc5ccccc5-c5ccccc54)CCCCC3)cc2)c(N)c1
InChIInChI=1S/C30H29N2O3P/c31-22-14-17-28(26(32)20-22)34-23-15-12-21(13-16-23)30(18-6-1-7-19-30)36(33)29-11-5-3-9-25(29)24-8-2-4-10-27(24)35-36/h2-5,8-17,20H,1,6-7,18-19,31-32H2
InChIKeyYFUUTHRVRGXLDD-UHFFFAOYSA-N
XLogP7.47
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine (CID 102125443) is 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine is Nc1ccc(Oc2ccc(C3(P4(=O)Oc5ccccc5-c5ccccc54)CCCCC3)cc2)c(N)c1.
What is the InChIKey of 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The InChIKey is YFUUTHRVRGXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O3P/c31-22-14-17-28(26(32)20-22)34-23-15-12-21(13-16-23)30(18-6-1-7-19-30)36(33)29-11-5-3-9-25(29)24-8-2-4-10-27(24)35-36/h2-5,8-17,20H,1,6-7,18-19,31-32H2.
What are the key properties of 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine?
4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine has a molecular weight of 496.55 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)cyclohexyl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 102125443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).