2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

C70H55BN4O3 — CID 166562720

About 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (PubChem CID 166562720) has the molecular formula C70H55BN4O3 and a molecular weight of 1011.05 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• PubChem CID: 166562720
• Molecular Formula: C70H55BN4O3
• Molecular Weight: 1011.05 g/mol
• Exact Mass: 1010.44
• IUPAC Name: 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4cc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)c1
• InChI: InChI=1S/C70H55BN4O3/c1-69(2,3)49-32-33-72-66(41-49)75-60-31-28-47(48-37-64-67-65(38-48)78-63-27-16-14-25-59(63)71(67)58-24-13-15-26-62(58)77-64)36-57(60)56-30-29-52(43-61(56)75)76-53-40-50(70(4,5)6)39-51(42-53)73-34-35-74(44-73)68-54(45-18-9-7-10-19-45)22-17-23-55(68)46-20-11-8-12-21-46/h7-43H,1-6H3
• InChIKey: RKUBSWCKFJPKQT-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 54.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.05
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (CID 166562720) is 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4cc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The InChIKey is RKUBSWCKFJPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55BN4O3/c1-69(2,3)49-32-33-72-66(41-49)75-60-31-28-47(48-37-64-67-65(38-48)78-63-27-16-14-25-59(63)71(67)58-24-13-15-26-62(58)77-64)36-57(60)56-30-29-52(43-61(56)75)76-53-40-50(70(4,5)6)39-51(42-53)73-34-35-74(44-73)68-54(45-18-9-7-10-19-45)22-17-23-55(68)46-20-11-8-12-21-46/h7-43H,1-6H3.

What are the key properties of 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole has a molecular weight of 1011.05 g/mol, XLogP of 15.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is sourced from PubChem (CID 166562720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).