5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C63H59N5O3 — CID 169294309

About 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 169294309) has the molecular formula C63H59N5O3 and a molecular weight of 934.20 g/mol. Its IUPAC name is 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 169294309
• Molecular Formula: C63H59N5O3
• Molecular Weight: 934.20 g/mol
• Exact Mass: 933.46
• IUPAC Name: 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc7c8c(c6)Oc6cc(C(C)(C)C)cc9c6N8c6c(cc(C(C)(C)C)cc6C9(C)C)O7)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C63H59N5O3/c1-60(2,3)37-25-26-64-56(31-37)67-48-20-13-12-19-44(48)45-24-23-43(35-51(45)67)69-42-18-16-17-40(32-42)65-36-66(50-22-15-14-21-49(50)65)41-33-54-59-55(34-41)71-53-30-39(62(7,8)9)28-47-58(53)68(59)57-46(63(47,10)11)27-38(61(4,5)6)29-52(57)70-54/h12-35H,36H2,1-11H3
• InChIKey: FRAFDXJKSLXDEC-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 55.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.20
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169294309) is 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc7c8c(c6)Oc6cc(C(C)(C)C)cc9c6N8c6c(cc(C(C)(C)C)cc6C9(C)C)O7)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is FRAFDXJKSLXDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59N5O3/c1-60(2,3)37-25-26-64-56(31-37)67-48-20-13-12-19-44(48)45-24-23-43(35-51(45)67)69-42-18-16-17-40(32-42)65-36-66(50-22-15-14-21-49(50)65)41-33-54-59-55(34-41)71-53-30-39(62(7,8)9)28-47-58(53)68(59)57-46(63(47,10)11)27-38(61(4,5)6)29-52(57)70-54/h12-35H,36H2,1-11H3.

What are the key properties of 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 934.20 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169294309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).