3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide

C42H27NO2P2 — CID 154599594

About 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide

3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide (PubChem CID 154599594) has the molecular formula C42H27NO2P2 and a molecular weight of 639.63 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide.

Molecular Properties

• Compound Name: 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide
• PubChem CID: 154599594
• Molecular Formula: C42H27NO2P2
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.15
• IUPAC Name: 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide
• SMILES: O=P1(c2ccccc2)c2cccc3c2-c2c1cc(-c1cccc(-n4c5ccccc5c5ccccc54)c1)cc2P3(=O)c1ccccc1
• InChI: InChI=1S/C42H27NO2P2/c44-46(31-15-3-1-4-16-31)37-23-12-24-38-41(37)42-39(46)26-29(27-40(42)47(38,45)32-17-5-2-6-18-32)28-13-11-14-30(25-28)43-35-21-9-7-19-33(35)34-20-8-10-22-36(34)43/h1-27H
• InChIKey: XNRBBSKPJKMAPR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 39.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	8.02
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 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide?

The IUPAC name of 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide (CID 154599594) is 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide.

What is the SMILES notation for 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide?

The canonical SMILES for 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide is O=P1(c2ccccc2)c2cccc3c2-c2c1cc(-c1cccc(-n4c5ccccc5c5ccccc54)c1)cc2P3(=O)c1ccccc1.

What is the InChIKey of 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide?

The InChIKey is XNRBBSKPJKMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2P2/c44-46(31-15-3-1-4-16-31)37-23-12-24-38-41(37)42-39(46)26-29(27-40(42)47(38,45)32-17-5-2-6-18-32)28-13-11-14-30(25-28)43-35-21-9-7-19-33(35)34-20-8-10-22-36(34)43/h1-27H.

What are the key properties of 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide?

3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide has a molecular weight of 639.63 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide is sourced from PubChem (CID 154599594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).