14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide

C67H41N2O2PS — CID 164736617

About 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide

14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide (PubChem CID 164736617) has the molecular formula C67H41N2O2PS and a molecular weight of 969.12 g/mol. Its IUPAC name is 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide.

Molecular Properties

• Compound Name: 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide
• PubChem CID: 164736617
• Molecular Formula: C67H41N2O2PS
• Molecular Weight: 969.12 g/mol
• Exact Mass: 968.26
• IUPAC Name: 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc32)c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C67H41N2O2PS/c70-72(46-19-5-2-6-20-46)63-29-15-10-24-53(63)67(56-40-52-49-23-9-14-28-61(49)71-62(52)41-64(56)72)54-25-11-16-30-65(54)73-66-39-45(33-34-55(66)67)69-58-27-13-8-22-48(58)51-38-43(32-36-60(51)69)42-31-35-59-50(37-42)47-21-7-12-26-57(47)68(59)44-17-3-1-4-18-44/h1-41H
• InChIKey: LSRLELLTCHTPTH-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 40.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.12
LogP ≤ 5	16.25
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 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide?

The IUPAC name of 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide (CID 164736617) is 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide.

What is the SMILES notation for 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide?

The canonical SMILES for 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide is O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc32)c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide?

The InChIKey is LSRLELLTCHTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N2O2PS/c70-72(46-19-5-2-6-20-46)63-29-15-10-24-53(63)67(56-40-52-49-23-9-14-28-61(49)71-62(52)41-64(56)72)54-25-11-16-30-65(54)73-66-39-45(33-34-55(66)67)69-58-27-13-8-22-48(58)51-38-43(32-36-60(51)69)42-31-35-59-50(37-42)47-21-7-12-26-57(47)68(59)44-17-3-1-4-18-44/h1-41H.

What are the key properties of 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide?

14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide has a molecular weight of 969.12 g/mol, XLogP of 16.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-3'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[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'-thioxanthene] 14-oxide is sourced from PubChem (CID 164736617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).