6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole

C100H56N8O2S2 — CID 162052346

About 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole

6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole (PubChem CID 162052346) has the molecular formula C100H56N8O2S2 and a molecular weight of 1465.74 g/mol. Its IUPAC name is 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole.

Molecular Properties

• Compound Name: 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole
• PubChem CID: 162052346
• Molecular Formula: C100H56N8O2S2
• Molecular Weight: 1465.74 g/mol
• Exact Mass: 1464.40
• IUPAC Name: 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole
• SMILES: c1ccc2c(c1)ccc1cc(-n3c4ccc(-c5ccc6c(c5)c5c7ccccc7sc5n6-c5ccc6c(ccc7ccccc76)c5)cc4c4c5ccccc5oc43)ccc12.c1ccc2nc(-n3c4ccc(-c5ccc6c(c5)c5c7ccccc7sc5n6-c5ncc6ccccc6n5)cc4c4c5ccccc5oc43)ncc2c1
• InChI: InChI=1S/C56H32N2OS.C44H24N6OS/c1-3-11-41-33(9-1)17-19-37-29-39(23-25-43(37)41)57-49-27-21-35(31-47(49)53-45-13-5-7-15-51(45)59-55(53)57)36-22-28-50-48(32-36)54-46-14-6-8-16-52(46)60-56(54)58(50)40-24-26-44-38(30-40)20-18-34-10-2-4-12-42(34)44;1-5-13-33-27(9-1)23-45-43(47-33)49-35-19-17-25(21-31(35)39-29-11-3-7-15-37(29)51-41(39)49)26-18-20-36-32(22-26)40-30-12-4-8-16-38(30)52-42(40)50(36)44-46-24-28-10-2-6-14-34(28)48-44/h1-32H;1-24H
• InChIKey: YYSBMKPRDKYSFN-UHFFFAOYSA-N
• XLogP: 27.52
• TPSA: 97.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.74
LogP ≤ 5	27.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole?

The IUPAC name of 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole (CID 162052346) is 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole.

What is the SMILES notation for 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole?

The canonical SMILES for 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole is c1ccc2c(c1)ccc1cc(-n3c4ccc(-c5ccc6c(c5)c5c7ccccc7sc5n6-c5ccc6c(ccc7ccccc76)c5)cc4c4c5ccccc5oc43)ccc12.c1ccc2nc(-n3c4ccc(-c5ccc6c(c5)c5c7ccccc7sc5n6-c5ncc6ccccc6n5)cc4c4c5ccccc5oc43)ncc2c1.

What is the InChIKey of 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole?

The InChIKey is YYSBMKPRDKYSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2OS.C44H24N6OS/c1-3-11-41-33(9-1)17-19-37-29-39(23-25-43(37)41)57-49-27-21-35(31-47(49)53-45-13-5-7-15-51(45)59-55(53)57)36-22-28-50-48(32-36)54-46-14-6-8-16-52(46)60-56(54)58(50)40-24-26-44-38(30-40)20-18-34-10-2-4-12-42(34)44;1-5-13-33-27(9-1)23-45-43(47-33)49-35-19-17-25(21-31(35)39-29-11-3-7-15-37(29)51-41(39)49)26-18-20-36-32(22-26)40-30-12-4-8-16-38(30)52-42(40)50(36)44-46-24-28-10-2-6-14-34(28)48-44/h1-32H;1-24H.

What are the key properties of 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole?

6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole has a molecular weight of 1465.74 g/mol, XLogP of 27.52, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenanthren-2-yl-9-(6-phenanthren-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole;6-quinazolin-2-yl-9-(6-quinazolin-2-yl-[1]benzothiolo[2,3-b]indol-9-yl)-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 162052346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).