4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene

C62H64N4O2 — CID 102044205

About 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene

4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene (PubChem CID 102044205) has the molecular formula C62H64N4O2 and a molecular weight of 897.22 g/mol. Its IUPAC name is 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene.

Molecular Properties

• Compound Name: 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene
• PubChem CID: 102044205
• Molecular Formula: C62H64N4O2
• Molecular Weight: 897.22 g/mol
• Exact Mass: 896.50
• IUPAC Name: 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene
• SMILES: COc1ccc(-n2c3ccc2-c2cc(C(C)(C)C)cc4c2[nH]c2c(cc(C(C)(C)C)cc24)-c2ccc(n2-c2ccc(OC)cc2)-c2cc(C(C)(C)C)cc4c2[nH]c2c-3cc(C(C)(C)C)cc24)cc1
• InChI: InChI=1S/C62H64N4O2/c1-59(2,3)35-27-43-44-28-36(60(4,5)6)32-48-53-25-26-54(66(53)40-17-21-42(68-14)22-18-40)50-34-38(62(10,11)12)30-46-45-29-37(61(7,8)9)33-49(57(45)64-58(46)50)52-24-23-51(47(31-35)55(43)63-56(44)48)65(52)39-15-19-41(67-13)20-16-39/h15-34,63-64H,1-14H3
• InChIKey: CODDRXUIRLZJFQ-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 59.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.22
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene?

The IUPAC name of 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene (CID 102044205) is 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene.

What is the SMILES notation for 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene?

The canonical SMILES for 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene is COc1ccc(-n2c3ccc2-c2cc(C(C)(C)C)cc4c2[nH]c2c(cc(C(C)(C)C)cc24)-c2ccc(n2-c2ccc(OC)cc2)-c2cc(C(C)(C)C)cc4c2[nH]c2c-3cc(C(C)(C)C)cc24)cc1.

What is the InChIKey of 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene?

The InChIKey is CODDRXUIRLZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4O2/c1-59(2,3)35-27-43-44-28-36(60(4,5)6)32-48-53-25-26-54(66(53)40-17-21-42(68-14)22-18-40)50-34-38(62(10,11)12)30-46-45-29-37(61(7,8)9)33-49(57(45)64-58(46)50)52-24-23-51(47(31-35)55(43)63-56(44)48)65(52)39-15-19-41(67-13)20-16-39/h15-34,63-64H,1-14H3.

What are the key properties of 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene?

4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene has a molecular weight of 897.22 g/mol, XLogP of 16.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene is sourced from PubChem (CID 102044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).