14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide

C48H29N2O3P — CID 164736527

About 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide

14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide (PubChem CID 164736527) has the molecular formula C48H29N2O3P and a molecular weight of 712.75 g/mol. Its IUPAC name is 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide.

Molecular Properties

• Compound Name: 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide
• PubChem CID: 164736527
• Molecular Formula: C48H29N2O3P
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.19
• IUPAC Name: 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Oc3cc(-n4c5ccccc5c5cccnc54)ccc32)c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C48H29N2O3P/c51-54(31-13-2-1-3-14-31)45-23-11-7-19-38(45)48(39-28-35-33-16-5-9-21-41(33)52-43(35)29-46(39)54)36-18-6-10-22-42(36)53-44-27-30(24-25-37(44)48)50-40-20-8-4-15-32(40)34-17-12-26-49-47(34)50/h1-29H
• InChIKey: KEULXRPVFUOORG-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	10.52
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'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide?

The IUPAC name of 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide (CID 164736527) is 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide.

What is the SMILES notation for 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide?

The canonical SMILES for 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide is O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Oc3cc(-n4c5ccccc5c5cccnc54)ccc32)c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide?

The InChIKey is KEULXRPVFUOORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N2O3P/c51-54(31-13-2-1-3-14-31)45-23-11-7-19-38(45)48(39-28-35-33-16-5-9-21-41(33)52-43(35)29-46(39)54)36-18-6-10-22-42(36)53-44-27-30(24-25-37(44)48)50-40-20-8-4-15-32(40)34-17-12-26-49-47(34)50/h1-29H.

What are the key properties of 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide?

14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide has a molecular weight of 712.75 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-3'-pyrido[2,3-b]indol-9-ylspiro[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'-xanthene] 14-oxide is sourced from PubChem (CID 164736527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).