2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene

C61H53N — CID 129305162

About 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene

2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene (PubChem CID 129305162) has the molecular formula C61H53N and a molecular weight of 800.10 g/mol. Its IUPAC name is 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene.

Molecular Properties

• Compound Name: 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
• PubChem CID: 129305162
• Molecular Formula: C61H53N
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.42
• IUPAC Name: 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(N2c4cc5c(cc4C(C)(C)c4cc6c(cc42)C(C)(C)c2ccccc2-6)-c2ccccc2C5(C)C)c2ccccc12)C3(C)C
• InChI: InChI=1S/C61H53N/c1-57(2)43-24-16-13-19-34(43)39-27-47-42(30-46(39)57)56-38-23-12-11-22-37(38)53(33-52(56)60(47,7)8)62-54-31-48-40(35-20-14-17-25-44(35)58(48,3)4)28-50(54)61(9,10)51-29-41-36-21-15-18-26-45(36)59(5,6)49(41)32-55(51)62/h11-33H,1-10H3
• InChIKey: BWETVIZLDFYTIB-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.10
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?

The IUPAC name of 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene (CID 129305162) is 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene.

What is the SMILES notation for 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?

The canonical SMILES for 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene is CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(N2c4cc5c(cc4C(C)(C)c4cc6c(cc42)C(C)(C)c2ccccc2-6)-c2ccccc2C5(C)C)c2ccccc12)C3(C)C.

What is the InChIKey of 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?

The InChIKey is BWETVIZLDFYTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N/c1-57(2)43-24-16-13-19-34(43)39-27-47-42(30-46(39)57)56-38-23-12-11-22-37(38)53(33-52(56)60(47,7)8)62-54-31-48-40(35-20-14-17-25-44(35)58(48,3)4)28-50(54)61(9,10)51-29-41-36-21-15-18-26-45(36)59(5,6)49(41)32-55(51)62/h11-33H,1-10H3.

What are the key properties of 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?

2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene has a molecular weight of 800.10 g/mol, XLogP of 16.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,12,12,20,20-hexamethyl-16-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene is sourced from PubChem (CID 129305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).