22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene

C89H62FN6O+ — CID 170942423

About 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene

22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene (PubChem CID 170942423) has the molecular formula C89H62FN6O+ and a molecular weight of 1250.51 g/mol. Its IUPAC name is 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene
• PubChem CID: 170942423
• Molecular Formula: C89H62FN6O+
• Molecular Weight: 1250.51 g/mol
• Exact Mass: 1249.50
• IUPAC Name: 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cccc(-c6ccc7c(c6)c6ccccc6n7Cc6ccccc6)c54)c(Oc4cccc(-[n+]5cn6c7c(-c8cccc(F)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)c1
• InChI: InChI=1S/C89H62FN6O/c1-89(2,3)59-46-47-91-85(50-59)95-79-41-15-13-34-71(79)76-52-83(96-80-42-16-12-32-69(80)74-38-20-36-64(87(74)96)58-44-45-78-75(49-58)70-33-11-14-40-77(70)92(78)54-56-22-5-4-6-23-56)84(53-82(76)95)97-62-27-18-26-61(51-62)93-55-94-86-63(57-24-17-25-60(90)48-57)35-19-37-72(86)67-30-9-7-28-65(67)66-29-8-10-31-68(66)73-39-21-43-81(93)88(73)94/h4-53,55H,54H2,1-3H3/q+1
• InChIKey: SMEWGKXDVINLON-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 45.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.51
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene?

The IUPAC name of 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene (CID 170942423) is 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene.

What is the SMILES notation for 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene?

The canonical SMILES for 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cccc(-c6ccc7c(c6)c6ccccc6n7Cc6ccccc6)c54)c(Oc4cccc(-[n+]5cn6c7c(-c8cccc(F)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)c1.

What is the InChIKey of 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene?

The InChIKey is SMEWGKXDVINLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H62FN6O/c1-89(2,3)59-46-47-91-85(50-59)95-79-41-15-13-34-71(79)76-52-83(96-80-42-16-12-32-69(80)74-38-20-36-64(87(74)96)58-44-45-78-75(49-58)70-33-11-14-40-77(70)92(78)54-56-22-5-4-6-23-56)84(53-82(76)95)97-62-27-18-26-61(51-62)93-55-94-86-63(57-24-17-25-60(90)48-57)35-19-37-72(86)67-30-9-7-28-65(67)66-29-8-10-31-68(66)73-39-21-43-81(93)88(73)94/h4-53,55H,54H2,1-3H3/q+1.

What are the key properties of 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene?

22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene has a molecular weight of 1250.51 g/mol, XLogP of 22.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[3-[1-(9-benzylcarbazol-3-yl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-(3-fluorophenyl)-20-aza-22-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,21,23,25-tridecaene is sourced from PubChem (CID 170942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).