9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C₈₁H₄₇F₂N₇S — CID 156577609

About 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 156577609) has the molecular formula C₈₁H₄₇F₂N₇S and a molecular weight of 1188.38 g/mol. Its IUPAC name is 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 156577609
• Molecular Formula: C₈₁H₄₇F₂N₇S
• Molecular Weight: 1188.38 g/mol
• Exact Mass: 1187.36
• IUPAC Name: 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-n4c5ccccc5c5ccc(-c6cccc7c6sc6ccccc67)cc54)cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6-c6ccccc6)c54)c3)n2)cc1
• InChI: InChI=1S/C81H47F2N7S/c82-52-39-34-48(35-40-52)79-84-80(49-36-41-53(83)42-37-49)86-81(85-79)51-44-56(87-66-29-12-7-22-59(66)60-43-38-50(46-70(60)87)58-27-17-28-62-61-23-11-16-33-71(61)91-78(58)62)47-57(45-51)90-69-32-15-10-26-65(69)74-76-72(63-24-8-13-30-67(63)88(76)54-18-3-1-4-19-54)75-73(77(74)90)64-25-9-14-31-68(64)89(75)55-20-5-2-6-21-55/h1-47H
• InChIKey: RBBDYDHWSCDQNC-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 58.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.38
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 156577609) is 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-n4c5ccccc5c5ccc(-c6cccc7c6sc6ccccc67)cc54)cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6-c6ccccc6)c54)c3)n2)cc1.

What is the InChIKey of 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is RBBDYDHWSCDQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H47F2N7S/c82-52-39-34-48(35-40-52)79-84-80(49-36-41-53(83)42-37-49)86-81(85-79)51-44-56(87-66-29-12-7-22-59(66)60-43-38-50(46-70(60)87)58-27-17-28-62-61-23-11-16-33-71(61)91-78(58)62)47-57(45-51)90-69-32-15-10-26-65(69)74-76-72(63-24-8-13-30-67(63)88(76)54-18-3-1-4-19-54)75-73(77(74)90)64-25-9-14-31-68(64)89(75)55-20-5-2-6-21-55/h1-47H.

What are the key properties of 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 1188.38 g/mol, XLogP of 21.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 156577609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156577609 — identifiers, structure, computed properties (public domain)

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