4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol

C60H68N4O4 — CID 136671234

About 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol

4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol (PubChem CID 136671234) has the molecular formula C60H68N4O4 and a molecular weight of 909.23 g/mol. Its IUPAC name is 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol.

Molecular Properties

• Compound Name: 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol
• PubChem CID: 136671234
• Molecular Formula: C60H68N4O4
• Molecular Weight: 909.23 g/mol
• Exact Mass: 908.52
• IUPAC Name: 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol
• SMILES: Cc1cc2c(cc1C)/N=C\c1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)/C=N/c1cc(C)c(C)cc1/N=C/c1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)/C=N\2
• InChI: InChI=1S/C60H68N4O4/c1-33-17-49-50(18-34(33)2)62-30-38-22-42(58(8,9)10)26-47(54(38)66)48-28-44(60(14,15)16)24-40(56(48)68)32-64-52-20-36(4)35(3)19-51(52)63-31-39-23-43(59(11,12)13)27-46(55(39)67)45-25-41(57(5,6)7)21-37(29-61-49)53(45)65/h17-32,65-68H,1-16H3/b61-29-,62-30-,63-31+,64-32+
• InChIKey: GZSCCSRZRQSHGQ-ZAPMJRAISA-N
• XLogP: 15.58
• TPSA: 130.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.23
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol?

The IUPAC name of 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol (CID 136671234) is 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol.

What is the SMILES notation for 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol?

The canonical SMILES for 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol is Cc1cc2c(cc1C)/N=C\c1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)/C=N/c1cc(C)c(C)cc1/N=C/c1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)/C=N\2.

What is the InChIKey of 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol?

The InChIKey is GZSCCSRZRQSHGQ-ZAPMJRAISA-N. The full InChI is InChI=1S/C60H68N4O4/c1-33-17-49-50(18-34(33)2)62-30-38-22-42(58(8,9)10)26-47(54(38)66)48-28-44(60(14,15)16)24-40(56(48)68)32-64-52-20-36(4)35(3)19-51(52)63-31-39-23-43(59(11,12)13)27-46(55(39)67)45-25-41(57(5,6)7)21-37(29-61-49)53(45)65/h17-32,65-68H,1-16H3/b61-29-,62-30-,63-31+,64-32+.

What are the key properties of 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol?

4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol has a molecular weight of 909.23 g/mol, XLogP of 15.58, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol is sourced from PubChem (CID 136671234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).