4-(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)benzonitrile

C44H27N2OP — CID 135140088

About 4-(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)benzonitrile

4-(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)benzonitrile (PubChem CID 135140088) has the molecular formula C44H27N2OP and a molecular weight of 630.69 g/mol. Its IUPAC name is 4-(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)benzonitrile.

Molecular Properties

• Compound Name: 4-(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)benzonitrile
• PubChem CID: 135140088
• Molecular Formula: C44H27N2OP
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.19
• IUPAC Name: 4-(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)benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-n4c5ccccc5c5cccc2c54)c2ccccc2P3(=O)c2ccccc2)cc1
• InChI: InChI=1S/C44H27N2OP/c45-28-29-21-23-30(24-22-29)31-25-26-42-38(27-31)44(36-16-6-9-20-41(36)48(42,47)32-11-2-1-3-12-32)35-15-5-8-19-40(35)46-39-18-7-4-13-33(39)34-14-10-17-37(44)43(34)46/h1-27H
• InChIKey: YMFTUEOYCWNGNX-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 45.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(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)benzonitrile?

The IUPAC name of 4-(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)benzonitrile (CID 135140088) is 4-(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)benzonitrile.

What is the SMILES notation for 4-(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)benzonitrile?

The canonical SMILES for 4-(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)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-n4c5ccccc5c5cccc2c54)c2ccccc2P3(=O)c2ccccc2)cc1.

What is the InChIKey of 4-(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)benzonitrile?

The InChIKey is YMFTUEOYCWNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N2OP/c45-28-29-21-23-30(24-22-29)31-25-26-42-38(27-31)44(36-16-6-9-20-41(36)48(42,47)32-11-2-1-3-12-32)35-15-5-8-19-40(35)46-39-18-7-4-13-33(39)34-14-10-17-37(44)43(34)46/h1-27H.

What are the key properties of 4-(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)benzonitrile?

4-(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)benzonitrile has a molecular weight of 630.69 g/mol, XLogP of 8.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)benzonitrile is sourced from PubChem (CID 135140088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).