(1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine

C54H39N2OP — CID 145313893

About (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine

(1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine (PubChem CID 145313893) has the molecular formula C54H39N2OP and a molecular weight of 762.89 g/mol. Its IUPAC name is (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine
• PubChem CID: 145313893
• Molecular Formula: C54H39N2OP
• Molecular Weight: 762.89 g/mol
• Exact Mass: 762.28
• IUPAC Name: (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine
• SMILES: N/C(=C\C(=C/Cc1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc1P2(=O)c1ccccc1
• InChI: InChI=1S/C54H39N2OP/c55-48(36-39(38-19-6-2-7-20-38)32-31-37-17-4-1-5-18-37)40-33-34-52-47(35-40)54(45-26-12-15-30-51(45)58(52,57)41-21-8-3-9-22-41)44-25-11-14-29-50(44)56-49-28-13-10-23-42(49)43-24-16-27-46(54)53(43)56/h1-30,32-36H,31,55H2/b39-32+,48-36-
• InChIKey: VSFIWSOLFUEEER-VMGAYFCASA-N
• XLogP: 11.06
• TPSA: 48.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.89
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine?

The IUPAC name of (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine (CID 145313893) is (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine?

The canonical SMILES for (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine is N/C(=C\C(=C/Cc1ccccc1)c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc1P2(=O)c1ccccc1.

What is the InChIKey of (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine?

The InChIKey is VSFIWSOLFUEEER-VMGAYFCASA-N. The full InChI is InChI=1S/C54H39N2OP/c55-48(36-39(38-19-6-2-7-20-38)32-31-37-17-4-1-5-18-37)40-33-34-52-47(35-40)54(45-26-12-15-30-51(45)58(52,57)41-21-8-3-9-22-41)44-25-11-14-29-50(44)56-49-28-13-10-23-42(49)43-24-16-27-46(54)53(43)56/h1-30,32-36H,31,55H2/b39-32+,48-36-.

What are the key properties of (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine?

(1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine has a molecular weight of 762.89 g/mol, XLogP of 11.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-1-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)-3,5-diphenylpenta-1,3-dien-1-amine is sourced from PubChem (CID 145313893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).