11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C52H43N5O3S — CID 169294188

About 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 169294188) has the molecular formula C52H43N5O3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 169294188
• Molecular Formula: C52H43N5O3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.31
• IUPAC Name: 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)Oc6cccc9c6N8c6c(cccc6S9)O7)C5)c4)cc32)c1
• InChI: InChI=1S/C52H43N5O3S/c1-51(2,3)31-16-19-39-38(24-31)37-18-17-36(29-40(37)56(39)47-25-32(20-21-53-47)52(4,5)6)58-35-11-7-10-33(26-35)54-22-23-55(30-54)34-27-43-48-44(28-34)60-42-13-9-15-46-50(42)57(48)49-41(59-43)12-8-14-45(49)61-46/h7-29H,30H2,1-6H3
• InChIKey: NEFFOHLWXSWRET-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 55.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 169294188) is 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)Oc6cccc9c6N8c6c(cccc6S9)O7)C5)c4)cc32)c1.

What is the InChIKey of 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is NEFFOHLWXSWRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N5O3S/c1-51(2,3)31-16-19-39-38(24-31)37-18-17-36(29-40(37)56(39)47-25-32(20-21-53-47)52(4,5)6)58-35-11-7-10-33(26-35)54-22-23-55(30-54)34-27-43-48-44(28-34)60-42-13-9-15-46-50(42)57(48)49-41(59-43)12-8-14-45(49)61-46/h7-29H,30H2,1-6H3.

What are the key properties of 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 818.02 g/mol, XLogP of 14.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-imidazol-1-yl]-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 169294188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).