18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

C68H56N4O — CID 177075875

About 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (PubChem CID 177075875) has the molecular formula C68H56N4O and a molecular weight of 946.23 g/mol. Its IUPAC name is 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075875
• Molecular Formula: C68H56N4O
• Molecular Weight: 946.23 g/mol
• Exact Mass: 945.45
• IUPAC Name: 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• SMILES: [2H]c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5c(-c6ccccc6)cccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H56N4O/c1-67(2,3)46-22-14-21-45(39-46)52-30-16-31-57-55-27-12-10-25-53(55)54-26-11-13-28-56(54)58-32-18-34-61-66(58)71(65(52)57)43-70(61)48-23-15-24-49(41-48)73-50-35-36-59-62(42-50)72(63-40-47(37-38-69-63)68(4,5)6)60-33-17-29-51(64(59)60)44-19-8-7-9-20-44/h7-42H,43H2,1-6H3/i14D
• InChIKey: FLLMGRZAMPUBLF-FCFVPJCTSA-N
• XLogP: 18.55
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.23
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The IUPAC name of 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (CID 177075875) is 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is [2H]c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)CN5c2cccc(Oc3ccc4c5c(-c6ccccc6)cccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The InChIKey is FLLMGRZAMPUBLF-FCFVPJCTSA-N. The full InChI is InChI=1S/C68H56N4O/c1-67(2,3)46-22-14-21-45(39-46)52-30-16-31-57-55-27-12-10-25-53(55)54-26-11-13-28-56(54)58-32-18-34-61-66(58)71(65(52)57)43-70(61)48-23-15-24-49(41-48)73-50-35-36-59-62(42-50)72(63-40-47(37-38-69-63)68(4,5)6)60-33-17-29-51(64(59)60)44-19-8-7-9-20-44/h7-42H,43H2,1-6H3/i14D.

What are the key properties of 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene has a molecular weight of 946.23 g/mol, XLogP of 18.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).