11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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

C54H39N5O3S — CID 169294194

About 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 169294194) has the molecular formula C54H39N5O3S and a molecular weight of 838.01 g/mol. Its IUPAC name is 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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: 169294194
• Molecular Formula: C54H39N5O3S
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.28
• IUPAC Name: 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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(-c4ccccc4)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)Oc6cccc9c6N8c6c(cccc6S9)O7)C5)c4)cc32)c1
• InChI: InChI=1S/C54H39N5O3S/c1-54(2,3)35-22-23-55-50(27-35)58-42-21-18-34(33-10-5-4-6-11-33)26-41(42)40-20-19-39(31-43(40)58)60-38-13-7-12-36(28-38)56-24-25-57(32-56)37-29-46-51-47(30-37)62-45-15-9-17-49-53(45)59(51)52-44(61-46)14-8-16-48(52)63-49/h4-31H,32H2,1-3H3
• InChIKey: BMEVTQSMGCBEGE-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 55.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 169294194) is 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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(-c4ccccc4)cc3c3ccc(Oc4cccc(N5C=CN(c6cc7c8c(c6)Oc6cccc9c6N8c6c(cccc6S9)O7)C5)c4)cc32)c1.

What is the InChIKey of 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 BMEVTQSMGCBEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5O3S/c1-54(2,3)35-22-23-55-50(27-35)58-42-21-18-34(33-10-5-4-6-11-33)26-41(42)40-20-19-39(31-43(40)58)60-38-13-7-12-36(28-38)56-24-25-57(32-56)37-29-46-51-47(30-37)62-45-15-9-17-49-53(45)59(51)52-44(61-46)14-8-16-48(52)63-49/h4-31H,32H2,1-3H3.

What are the key properties of 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 838.01 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 169294194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).