12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

C57H50 — CID 145158276

About 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (PubChem CID 145158276) has the molecular formula C57H50 and a molecular weight of 735.03 g/mol. Its IUPAC name is 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• PubChem CID: 145158276
• Molecular Formula: C57H50
• Molecular Weight: 735.03 g/mol
• Exact Mass: 734.39
• IUPAC Name: 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• SMILES: Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(C4=CC(c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccc6ccccc6c5-7)=CC4C)cc(c1-3)C2(C)C
• InChI: InChI=1S/C57H50/c1-30-22-34(24-39(30)35-26-48-52-49(27-35)57(9,10)47-23-31(2)36-16-13-17-42(55(48,5)6)51(36)53(47)52)33-18-20-38-40-28-46-41(29-45(40)56(7,8)44(38)25-33)50-37-15-12-11-14-32(37)19-21-43(50)54(46,3)4/h11-30H,1-10H3
• InChIKey: AVNXVWUKWRJOCY-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.03
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The IUPAC name of 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (CID 145158276) is 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

What is the SMILES notation for 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The canonical SMILES for 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(C4=CC(c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccc6ccccc6c5-7)=CC4C)cc(c1-3)C2(C)C.

What is the InChIKey of 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The InChIKey is AVNXVWUKWRJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50/c1-30-22-34(24-39(30)35-26-48-52-49(27-35)57(9,10)47-23-31(2)36-16-13-17-42(55(48,5)6)51(36)53(47)52)33-18-20-38-40-28-46-41(29-45(40)56(7,8)44(38)25-33)50-37-15-12-11-14-32(37)19-21-43(50)54(46,3)4/h11-30H,1-10H3.

What are the key properties of 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene has a molecular weight of 735.03 g/mol, XLogP of 14.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 145158276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).