2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]

C58H37N4P — CID 146519512

About 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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] (PubChem CID 146519512) has the molecular formula C58H37N4P and a molecular weight of 820.94 g/mol. Its IUPAC name is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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].

Molecular Properties

• Compound Name: 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]
• PubChem CID: 146519512
• Molecular Formula: C58H37N4P
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.28
• IUPAC Name: 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-n6c7ccccc7c7cccc4c76)c4ccccc4P5c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C58H37N4P/c1-4-18-38(19-5-1)55-59-56(39-20-6-2-7-21-39)61-57(60-55)42-23-16-22-40(36-42)41-34-35-53-49(37-41)58(47-29-12-15-33-52(47)63(53)43-24-8-3-9-25-43)46-28-11-14-32-51(46)62-50-31-13-10-26-44(50)45-27-17-30-48(58)54(45)62/h1-37H
• InChIKey: LMIWQUKOQMXNHL-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]?

The IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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] (CID 146519512) is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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].

What is the SMILES notation for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]?

The canonical SMILES for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-n6c7ccccc7c7cccc4c76)c4ccccc4P5c4ccccc4)c3)n2)cc1.

What is the InChIKey of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]?

The InChIKey is LMIWQUKOQMXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N4P/c1-4-18-38(19-5-1)55-59-56(39-20-6-2-7-21-39)61-57(60-55)42-23-16-22-40(36-42)41-34-35-53-49(37-41)58(47-29-12-15-33-52(47)63(53)43-24-8-3-9-25-43)46-28-11-14-32-51(46)62-50-31-13-10-26-44(50)45-27-17-30-48(58)54(45)62/h1-37H.

What are the key properties of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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] has a molecular weight of 820.94 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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] is sourced from PubChem (CID 146519512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).