3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile

C51H33N2O2P — CID 165008195

About 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile

3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile (PubChem CID 165008195) has the molecular formula C51H33N2O2P and a molecular weight of 736.81 g/mol. Its IUPAC name is 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile
• PubChem CID: 165008195
• Molecular Formula: C51H33N2O2P
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.23
• IUPAC Name: 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile
• SMILES: Cc1cc(C#N)cc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2C32c3ccccc3P(=O)(c3ccccc3)c3cc4oc5ccccc5c4cc32)c1
• InChI: InChI=1S/C51H33N2O2P/c1-33-26-34(32-52)28-36(27-33)35-24-25-42-46(29-35)53(37-14-4-2-5-15-37)45-21-11-9-19-41(45)51(42)43-20-10-13-23-49(43)56(54,38-16-6-3-7-17-38)50-31-48-40(30-44(50)51)39-18-8-12-22-47(39)55-48/h2-31H,1H3
• InChIKey: NZRDWPIAFAKITB-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 57.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	11.55
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 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile?

The IUPAC name of 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile (CID 165008195) is 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile.

What is the SMILES notation for 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile?

The canonical SMILES for 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile is Cc1cc(C#N)cc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2C32c3ccccc3P(=O)(c3ccccc3)c3cc4oc5ccccc5c4cc32)c1.

What is the InChIKey of 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile?

The InChIKey is NZRDWPIAFAKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N2O2P/c1-33-26-34(32-52)28-36(27-33)35-24-25-42-46(29-35)53(37-14-4-2-5-15-37)45-21-11-9-19-41(45)51(42)43-20-10-13-23-49(43)56(54,38-16-6-3-7-17-38)50-31-48-40(30-44(50)51)39-18-8-12-22-47(39)55-48/h2-31H,1H3.

What are the key properties of 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile?

3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile has a molecular weight of 736.81 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)benzonitrile is sourced from PubChem (CID 165008195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).