8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C₆₄H₃₉N₁₃O — CID 118634017

About 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118634017) has the molecular formula C₆₄H₃₉N₁₃O and a molecular weight of 1006.11 g/mol. Its IUPAC name is 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 118634017
• Molecular Formula: C₆₄H₃₉N₁₃O
• Molecular Weight: 1006.11 g/mol
• Exact Mass: 1005.34
• IUPAC Name: 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: c1ccc(-n2cnc(-c3ccc4c(c3)c3cc(-c5cc(-n6c7ccccc7c7cc(-c8ccoc8-c8ncn(-c9ccccc9)n8)ccc76)cc(-n6c7ncncc7c7cncnc76)c5)ccc3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C64H39N13O/c1-4-12-44(13-5-1)73-38-69-61(71-73)42-22-25-59-53(32-42)52-30-40(20-23-58(52)75(59)46-16-8-3-9-17-46)43-28-47(33-48(29-43)77-63-54(34-65-36-67-63)55-35-66-37-68-64(55)77)76-56-19-11-10-18-50(56)51-31-41(21-24-57(51)76)49-26-27-78-60(49)62-70-39-74(72-62)45-14-6-2-7-15-45/h1-39H
• InChIKey: CARXJMCRHQTIBJ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 140.91 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.11
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118634017) is 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2cnc(-c3ccc4c(c3)c3cc(-c5cc(-n6c7ccccc7c7cc(-c8ccoc8-c8ncn(-c9ccccc9)n8)ccc76)cc(-n6c7ncncc7c7cncnc76)c5)ccc3n4-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is CARXJMCRHQTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N13O/c1-4-12-44(13-5-1)73-38-69-61(71-73)42-22-25-59-53(32-42)52-30-40(20-23-58(52)75(59)46-16-8-3-9-17-46)43-28-47(33-48(29-43)77-63-54(34-65-36-67-63)55-35-66-37-68-64(55)77)76-56-19-11-10-18-50(56)51-31-41(21-24-57(51)76)49-26-27-78-60(49)62-70-39-74(72-62)45-14-6-2-7-15-45/h1-39H.

What are the key properties of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1006.11 g/mol, XLogP of 13.98, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118634017 — identifiers, structure, computed properties (public domain)

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