12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene

C46H58 — CID 102310590

About 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene

12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene (PubChem CID 102310590) has the molecular formula C46H58 and a molecular weight of 610.97 g/mol. Its IUPAC name is 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene.

Molecular Properties

• Compound Name: 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene
• PubChem CID: 102310590
• Molecular Formula: C46H58
• Molecular Weight: 610.97 g/mol
• Exact Mass: 610.45
• IUPAC Name: 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene
• SMILES: CC1=C(C(c2ccccc2)C2c3cc4c(cc3-c3cc5c(cc32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)CC(C(C)(C)C)=C1
• InChI: InChI=1S/C46H58/c1-28-22-30(42(2,3)4)23-31(28)40(29-16-14-13-15-17-29)41-34-26-38-36(43(5,6)18-20-45(38,9)10)24-32(34)33-25-37-39(27-35(33)41)46(11,12)21-19-44(37,7)8/h13-17,22,24-27,40-41H,18-21,23H2,1-12H3
• InChIKey: FGGYRSIIWIZNEG-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.97
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene?

The IUPAC name of 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene (CID 102310590) is 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene.

What is the SMILES notation for 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene?

The canonical SMILES for 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene is CC1=C(C(c2ccccc2)C2c3cc4c(cc3-c3cc5c(cc32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)CC(C(C)(C)C)=C1.

What is the InChIKey of 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene?

The InChIKey is FGGYRSIIWIZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58/c1-28-22-30(42(2,3)4)23-31(28)40(29-16-14-13-15-17-29)41-34-26-38-36(43(5,6)18-20-45(38,9)10)24-32(34)33-25-37-39(27-35(33)41)46(11,12)21-19-44(37,7)8/h13-17,22,24-27,40-41H,18-21,23H2,1-12H3.

What are the key properties of 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene?

12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene has a molecular weight of 610.97 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene is sourced from PubChem (CID 102310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).