17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C60H51N5OS — CID 169294378

About 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 169294378) has the molecular formula C60H51N5OS and a molecular weight of 890.17 g/mol. Its IUPAC name is 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 169294378
• Molecular Formula: C60H51N5OS
• Molecular Weight: 890.17 g/mol
• Exact Mass: 889.38
• IUPAC Name: 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)C(C)(C)c6cccc9c6N8c6c(cccc6C7(C)C)S9)C5)c4)cc32)c1
• InChI: InChI=1S/C60H51N5OS/c1-58(2,3)39-26-27-61-54(31-39)64-50-25-22-38(37-14-9-8-10-15-37)30-45(50)44-24-23-43(35-51(44)64)66-42-17-11-16-40(32-42)62-28-29-63(36-62)41-33-48-55-49(34-41)60(6,7)47-19-13-21-53-57(47)65(55)56-46(59(48,4)5)18-12-20-52(56)67-53/h8-35H,36H2,1-7H3
• InChIKey: LXCHLGLIKDMYSK-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 36.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.17
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 169294378) is 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)C(C)(C)c6cccc9c6N8c6c(cccc6C7(C)C)S9)C5)c4)cc32)c1.

What is the InChIKey of 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is LXCHLGLIKDMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51N5OS/c1-58(2,3)39-26-27-61-54(31-39)64-50-25-22-38(37-14-9-8-10-15-37)30-45(50)44-24-23-43(35-51(44)64)66-42-17-11-16-40(32-42)62-28-29-63(36-62)41-33-48-55-49(34-41)60(6,7)47-19-13-21-53-57(47)65(55)56-46(59(48,4)5)18-12-20-52(56)67-53/h8-35H,36H2,1-7H3.

What are the key properties of 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 890.17 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-14,14,22,22-tetramethyl-8-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 169294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).