11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

C36H22NO3P — CID 118220317

About 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (PubChem CID 118220317) has the molecular formula C36H22NO3P and a molecular weight of 547.55 g/mol. Its IUPAC name is 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.

Molecular Properties

• Compound Name: 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
• PubChem CID: 118220317
• Molecular Formula: C36H22NO3P
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.13
• IUPAC Name: 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
• SMILES: O=P12c3ccccc3Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(c31)Oc1ccccc12
• InChI: InChI=1S/C36H22NO3P/c38-41-34-16-8-6-14-30(34)39-32-21-24(22-33(36(32)41)40-31-15-7-9-17-35(31)41)23-18-19-29-27(20-23)26-12-4-5-13-28(26)37(29)25-10-2-1-3-11-25/h1-22H
• InChIKey: KUKKANAYJCQHNR-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	8.30
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 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The IUPAC name of 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (CID 118220317) is 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.

What is the SMILES notation for 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The canonical SMILES for 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is O=P12c3ccccc3Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(c31)Oc1ccccc12.

What is the InChIKey of 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The InChIKey is KUKKANAYJCQHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22NO3P/c38-41-34-16-8-6-14-30(34)39-32-21-24(22-33(36(32)41)40-31-15-7-9-17-35(31)41)23-18-19-29-27(20-23)26-12-4-5-13-28(26)37(29)25-10-2-1-3-11-25/h1-22H.

What are the key properties of 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide has a molecular weight of 547.55 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9-phenylcarbazol-3-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118220317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).