9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C52H37BN4O3 — CID 176797777

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 176797777) has the molecular formula C52H37BN4O3 and a molecular weight of 776.71 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 176797777
• Molecular Formula: C52H37BN4O3
• Molecular Weight: 776.71 g/mol
• Exact Mass: 776.30
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C52H37BN4O3/c1-52(2,3)33-25-26-54-50(27-33)57-42-18-7-4-15-38(42)39-24-23-37(31-45(39)57)58-36-14-12-13-34(28-36)55-32-56(44-20-9-8-19-43(44)55)35-29-48-51-49(30-35)60-47-22-11-6-17-41(47)53(51)40-16-5-10-21-46(40)59-48/h4-31H,1-3H3
• InChIKey: SNMWVYFLMNURPE-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 54.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.71
LogP ≤ 5	10.02
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 176797777) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is SNMWVYFLMNURPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BN4O3/c1-52(2,3)33-25-26-54-50(27-33)57-42-18-7-4-15-38(42)39-24-23-37(31-45(39)57)58-36-14-12-13-34(28-36)55-32-56(44-20-9-8-19-43(44)55)35-29-48-51-49(30-35)60-47-22-11-6-17-41(47)53(51)40-16-5-10-21-46(40)59-48/h4-31H,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 776.71 g/mol, XLogP of 10.02, 5 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)-2-[3-[3-(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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 176797777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).