2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]

C52H38NOP — CID 135140448

About 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]

2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] (PubChem CID 135140448) has the molecular formula C52H38NOP and a molecular weight of 723.86 g/mol. Its IUPAC name is 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene].

Molecular Properties

• Compound Name: 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
• PubChem CID: 135140448
• Molecular Formula: C52H38NOP
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.27
• IUPAC Name: 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C52H38NOP/c1-51(2)42-22-10-11-23-44(42)52(45-24-12-14-27-49(45)53-48-26-13-9-20-40(48)41-21-15-25-46(52)50(41)53)47-34-36(30-33-43(47)51)35-28-31-39(32-29-35)55(54,37-16-5-3-6-17-37)38-18-7-4-8-19-38/h3-34H,1-2H3
• InChIKey: ZHSLKPIQXWSWKN-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 22.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The IUPAC name of 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] (CID 135140448) is 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene].

What is the SMILES notation for 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The canonical SMILES for 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)ccc21.

What is the InChIKey of 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The InChIKey is ZHSLKPIQXWSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38NOP/c1-51(2)42-22-10-11-23-44(42)52(45-24-12-14-27-49(45)53-48-26-13-9-20-40(48)41-21-15-25-46(52)50(41)53)47-34-36(30-33-43(47)51)35-28-31-39(32-29-35)55(54,37-16-5-3-6-17-37)38-18-7-4-8-19-38/h3-34H,1-2H3.

What are the key properties of 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] has a molecular weight of 723.86 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] is sourced from PubChem (CID 135140448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).