18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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

C72H64N4O — CID 177075419

About 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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 177075419) has the molecular formula C72H64N4O and a molecular weight of 1010.39 g/mol. Its IUPAC name is 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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: 177075419
• Molecular Formula: C72H64N4O
• Molecular Weight: 1010.39 g/mol
• Exact Mass: 1009.56
• IUPAC Name: 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccccc4c4ccc(-c5ccccc5)c5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C72H64N4O/c1-70(2,3)48-37-38-73-66(42-48)76-64-32-18-17-29-60(64)61-34-33-53(44-65(61)76)77-52-24-19-23-51(43-52)74-45-75-67-54(47-39-49(71(4,5)6)41-50(40-47)72(7,8)9)30-20-31-62(67)58-27-15-13-25-56(58)57-26-14-16-28-59(57)63-36-35-55(68(74)69(63)75)46-21-11-10-12-22-46/h10-44H,45H2,1-9H3/i4D3,5D3,6D3
• InChIKey: MNCBBAMOHGSXAX-ASMGOKTBSA-N
• XLogP: 19.85
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.39
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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 177075419) is 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccccc4c4ccc(-c5ccccc5)c5c4n(c23)CN5c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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 MNCBBAMOHGSXAX-ASMGOKTBSA-N. The full InChI is InChI=1S/C72H64N4O/c1-70(2,3)48-37-38-73-66(42-48)76-64-32-18-17-29-60(64)61-34-33-53(44-65(61)76)77-52-24-19-23-51(43-52)74-45-75-67-54(47-39-49(71(4,5)6)41-50(40-47)72(7,8)9)30-20-31-62(67)58-27-15-13-25-56(58)57-26-14-16-28-59(57)63-36-35-55(68(74)69(63)75)46-21-11-10-12-22-46/h10-44H,45H2,1-9H3/i4D3,5D3,6D3.

What are the key properties of 18-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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 1010.39 g/mol, XLogP of 19.85, 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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-24-phenyl-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 177075419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).