9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole

C50H30N2S — CID 134251908

About 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole

9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole (PubChem CID 134251908) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole
• PubChem CID: 134251908
• Molecular Formula: C50H30N2S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.21
• IUPAC Name: 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole
• SMILES: C1=Cc2ccc(-c3ccc4c(c3)c3ccncc3n4-c3ccccc3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2sc3ccccc3c12
• InChI: InChI=1S/C50H30N2S/c1-2-11-35(12-3-1)52-44-24-22-33(28-39(44)36-26-27-51-30-45(36)52)34-21-20-32-19-18-31-10-4-7-15-40(31)50(43(32)29-34)41-16-8-5-13-37(41)48-42(50)23-25-47-49(48)38-14-6-9-17-46(38)53-47/h1-30H
• InChIKey: QJVKWFWNHQBNAX-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole?

The IUPAC name of 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole (CID 134251908) is 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole.

What is the SMILES notation for 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole?

The canonical SMILES for 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole is C1=Cc2ccc(-c3ccc4c(c3)c3ccncc3n4-c3ccccc3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2sc3ccccc3c12.

What is the InChIKey of 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole?

The InChIKey is QJVKWFWNHQBNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-11-35(12-3-1)52-44-24-22-33(28-39(44)36-26-27-51-30-45(36)52)34-21-20-32-19-18-31-10-4-7-15-40(31)50(43(32)29-34)41-16-8-5-13-37(41)48-42(50)23-25-47-49(48)38-14-6-9-17-46(38)53-47/h1-30H.

What are the key properties of 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole?

9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole has a molecular weight of 690.87 g/mol, XLogP of 13.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[3,4-b]indole is sourced from PubChem (CID 134251908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).