9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole

C74H74BN4O3+ — CID 166562730

About 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole (PubChem CID 166562730) has the molecular formula C74H74BN4O3+ and a molecular weight of 1078.24 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole
• PubChem CID: 166562730
• Molecular Formula: C74H74BN4O3+
• Molecular Weight: 1078.24 g/mol
• Exact Mass: 1077.58
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7cc8c9c(c7)Oc7cc(C(C)(C)C)ccc7B9c7ccc(C(C)(C)C)cc7O8)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H74BN4O3/c1-70(2,3)47-24-28-58-64(39-47)81-66-34-46(35-67-69(66)75(58)59-29-25-48(71(4,5)6)40-65(59)82-67)45-23-30-60-57(33-45)56-27-26-55(43-63(56)79(60)68-41-49(31-32-76-68)72(7,8)9)80-54-20-18-19-52(42-54)77-44-78(62-22-17-16-21-61(62)77)53-37-50(73(10,11)12)36-51(38-53)74(13,14)15/h16-44H,1-15H3/q+1
• InChIKey: IZAINLJUOHSWNT-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 54.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.24
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole (CID 166562730) is 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole is CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7cc8c9c(c7)Oc7cc(C(C)(C)C)ccc7B9c7ccc(C(C)(C)C)cc7O8)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The InChIKey is IZAINLJUOHSWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74BN4O3/c1-70(2,3)47-24-28-58-64(39-47)81-66-34-46(35-67-69(66)75(58)59-29-25-48(71(4,5)6)40-65(59)82-67)45-23-30-60-57(33-45)56-27-26-55(43-63(56)79(60)68-41-49(31-32-76-68)72(7,8)9)80-54-20-18-19-52(42-54)77-44-78(62-22-17-16-21-61(62)77)53-37-50(73(10,11)12)36-51(38-53)74(13,14)15/h16-44H,1-15H3/q+1.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole has a molecular weight of 1078.24 g/mol, XLogP of 17.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole is sourced from PubChem (CID 166562730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).