8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene

C67H58 — CID 58068341

About 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene

8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene (PubChem CID 58068341) has the molecular formula C67H58 and a molecular weight of 863.20 g/mol. Its IUPAC name is 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene.

Molecular Properties

• Compound Name: 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene
• PubChem CID: 58068341
• Molecular Formula: C67H58
• Molecular Weight: 863.20 g/mol
• Exact Mass: 862.45
• IUPAC Name: 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene
• SMILES: Cc1cc2c(-c3c(C)cc(C(C)(C)C)cc3C)ccc3c4c(-c5ccccc5)c5c(cc6c7ccc(-c8c(C)cc(C(C)(C)C)cc8C)cc7c7cccc5c76)c(-c5ccccc5)c4c(c1)c23
• InChI: InChI=1S/C67H58/c1-37-29-53-49(58-40(4)33-46(34-41(58)5)67(9,10)11)27-28-51-62(53)55(30-37)65-59(42-19-14-12-15-20-42)56-36-54-47-26-25-44(57-38(2)31-45(32-39(57)3)66(6,7)8)35-52(47)48-23-18-24-50(61(48)54)63(56)60(64(51)65)43-21-16-13-17-22-43/h12-36H,1-11H3
• InChIKey: XPMUJJPFZQIOSK-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.20
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene?

The IUPAC name of 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene (CID 58068341) is 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene.

What is the SMILES notation for 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene?

The canonical SMILES for 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene is Cc1cc2c(-c3c(C)cc(C(C)(C)C)cc3C)ccc3c4c(-c5ccccc5)c5c(cc6c7ccc(-c8c(C)cc(C(C)(C)C)cc8C)cc7c7cccc5c76)c(-c5ccccc5)c4c(c1)c23.

What is the InChIKey of 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene?

The InChIKey is XPMUJJPFZQIOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58/c1-37-29-53-49(58-40(4)33-46(34-41(58)5)67(9,10)11)27-28-51-62(53)55(30-37)65-59(42-19-14-12-15-20-42)56-36-54-47-26-25-44(57-38(2)31-45(32-39(57)3)66(6,7)8)35-52(47)48-23-18-24-50(61(48)54)63(56)60(64(51)65)43-21-16-13-17-22-43/h12-36H,1-11H3.

What are the key properties of 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene?

8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene has a molecular weight of 863.20 g/mol, XLogP of 19.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene is sourced from PubChem (CID 58068341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).