5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole

C72H52F6N8 — CID 144650291

About 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole

5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole (PubChem CID 144650291) has the molecular formula C72H52F6N8 and a molecular weight of 1143.25 g/mol. Its IUPAC name is 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole
• PubChem CID: 144650291
• Molecular Formula: C72H52F6N8
• Molecular Weight: 1143.25 g/mol
• Exact Mass: 1142.42
• IUPAC Name: 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole
• SMILES: FC(F)(F)C(c1ccc(-n2c3c(c4cnccc42)C(c2cncc4c2C2CCC=CC2N4c2ccc(Cc4ccc(-n5c6c(c7ccncc75)C=CCC6)cc4)cc2)=CCC3)cc1)(c1ccc(-n2c3ccccc3c3cnccc32)cc1)C(F)(F)F
• InChI: InChI=1S/C72H52F6N8/c73-71(74,75)70(72(76,77)78,46-20-28-50(29-21-46)83-61-13-5-2-9-53(61)57-39-79-36-33-63(57)83)47-22-30-51(31-23-47)84-64-34-37-80-41-59(64)68-55(11-7-15-65(68)84)58-40-82-43-67-69(58)56-10-3-6-14-62(56)86(67)49-26-18-45(19-27-49)38-44-16-24-48(25-17-44)85-60-12-4-1-8-52(60)54-32-35-81-42-66(54)85/h1-2,5-6,8-9,11,13-14,16-37,39-43,56,62H,3-4,7,10,12,15,38H2
• InChIKey: WGHMIJSTOZSSAE-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 69.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.25
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole (CID 144650291) is 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole is FC(F)(F)C(c1ccc(-n2c3c(c4cnccc42)C(c2cncc4c2C2CCC=CC2N4c2ccc(Cc4ccc(-n5c6c(c7ccncc75)C=CCC6)cc4)cc2)=CCC3)cc1)(c1ccc(-n2c3ccccc3c3cnccc32)cc1)C(F)(F)F.

What is the InChIKey of 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole?

The InChIKey is WGHMIJSTOZSSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52F6N8/c73-71(74,75)70(72(76,77)78,46-20-28-50(29-21-46)83-61-13-5-2-9-53(61)57-39-79-36-33-63(57)83)47-22-30-51(31-23-47)84-64-34-37-80-41-59(64)68-55(11-7-15-65(68)84)58-40-82-43-67-69(58)56-10-3-6-14-62(56)86(67)49-26-18-45(19-27-49)38-44-16-24-48(25-17-44)85-60-12-4-1-8-52(60)54-32-35-81-42-66(54)85/h1-2,5-6,8-9,11,13-14,16-37,39-43,56,62H,3-4,7,10,12,15,38H2.

What are the key properties of 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole?

5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole has a molecular weight of 1143.25 g/mol, XLogP of 17.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[9-[9-[4-[[4-(7,8-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]phenyl]-4b,5,6,8a-tetrahydropyrido[3,4-b]indol-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 144650291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).