10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

C42H25N2O3P — CID 118219773

About 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (PubChem CID 118219773) has the molecular formula C42H25N2O3P and a molecular weight of 636.65 g/mol. Its IUPAC name is 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.

Molecular Properties

• Compound Name: 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
• PubChem CID: 118219773
• Molecular Formula: C42H25N2O3P
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.16
• IUPAC Name: 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
• SMILES: O=P12c3ccccc3Oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c(c31)Oc1ccccc12
• InChI: InChI=1S/C42H25N2O3P/c45-48-38-23-11-9-21-36(38)46-40-34(43-30-17-5-1-13-26(30)27-14-2-6-18-31(27)43)25-35(41(42(40)48)47-37-22-10-12-24-39(37)48)44-32-19-7-3-15-28(32)29-16-4-8-20-33(29)44/h1-25H
• InChIKey: CUGSSTKVRKJJCE-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 45.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?

The IUPAC name of 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (CID 118219773) is 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.

What is the SMILES notation for 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?

The canonical SMILES for 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is O=P12c3ccccc3Oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c(c31)Oc1ccccc12.

What is the InChIKey of 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?

The InChIKey is CUGSSTKVRKJJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N2O3P/c45-48-38-23-11-9-21-36(38)46-40-34(43-30-17-5-1-13-26(30)27-14-2-6-18-31(27)43)25-35(41(42(40)48)47-37-22-10-12-24-39(37)48)44-32-19-7-3-15-28(32)29-16-4-8-20-33(29)44/h1-25H.

What are the key properties of 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?

10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide has a molecular weight of 636.65 g/mol, XLogP of 9.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12-di(carbazol-9-yl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118219773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).