(1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine

C38H35N3OP2 — CID 139401730

About (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine

(1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine (PubChem CID 139401730) has the molecular formula C38H35N3OP2 and a molecular weight of 611.67 g/mol. Its IUPAC name is (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine.

Molecular Properties

• Compound Name: (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine
• PubChem CID: 139401730
• Molecular Formula: C38H35N3OP2
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.23
• IUPAC Name: (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine
• SMILES: CC1(C)c2cccc(P(/C=C\C(N)=C/C=N\N)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21
• InChI: InChI=1S/C38H35N3OP2/c1-38(2)32-20-12-22-34(43(29-14-6-3-7-15-29)27-25-28(39)24-26-41-40)36(32)42-37-33(38)21-13-23-35(37)44(30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-27H,39-40H2,1-2H3/b27-25-,28-24+,41-26-
• InChIKey: VMTRFKUUGLPRLL-LQJBYIBISA-N
• XLogP: 6.61
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine?

The IUPAC name of (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine (CID 139401730) is (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine.

What is the SMILES notation for (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine?

The canonical SMILES for (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine is CC1(C)c2cccc(P(/C=C\C(N)=C/C=N\N)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.

What is the InChIKey of (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine?

The InChIKey is VMTRFKUUGLPRLL-LQJBYIBISA-N. The full InChI is InChI=1S/C38H35N3OP2/c1-38(2)32-20-12-22-34(43(29-14-6-3-7-15-29)27-25-28(39)24-26-41-40)36(32)42-37-33(38)21-13-23-35(37)44(30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-27H,39-40H2,1-2H3/b27-25-,28-24+,41-26-.

What are the key properties of (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine?

(1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine has a molecular weight of 611.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine is sourced from PubChem (CID 139401730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).