2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene

C82H80 — CID 139189737

About 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene

2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene (PubChem CID 139189737) has the molecular formula C82H80 and a molecular weight of 1065.54 g/mol. Its IUPAC name is 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene.

Molecular Properties

• Compound Name: 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
• PubChem CID: 139189737
• Molecular Formula: C82H80
• Molecular Weight: 1065.54 g/mol
• Exact Mass: 1064.63
• IUPAC Name: 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1-c1c2cccc3ccc4c(-c5c(C)cc(C(C)(C)C)cc5C)c5cc6c(-c7c(C)cc(C(C)(C)C)cc7C)c7cccc8ccc9c(-c%10c(C)cc(C(C)(C)C)cc%10C)c%10cc1c(c4c32)c5c%10c6c9c87
• InChI: InChI=1S/C82H80/c1-41-31-51(79(9,10)11)32-42(2)63(41)69-55-25-21-23-49-27-29-57-72(66-47(7)37-54(38-48(66)8)82(18,19)20)62-40-60-70(64-43(3)33-52(34-44(64)4)80(12,13)14)56-26-22-24-50-28-30-58-71(65-45(5)35-53(36-46(65)6)81(15,16)17)61-39-59(69)75(73(57)67(49)55)77(62)78(61)76(60)74(58)68(50)56/h21-40H,1-20H3
• InChIKey: UQAGYOIIWHMLFN-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.54
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene?

The IUPAC name of 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene (CID 139189737) is 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene.

What is the SMILES notation for 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene?

The canonical SMILES for 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene is Cc1cc(C(C)(C)C)cc(C)c1-c1c2cccc3ccc4c(-c5c(C)cc(C(C)(C)C)cc5C)c5cc6c(-c7c(C)cc(C(C)(C)C)cc7C)c7cccc8ccc9c(-c%10c(C)cc(C(C)(C)C)cc%10C)c%10cc1c(c4c32)c5c%10c6c9c87.

What is the InChIKey of 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene?

The InChIKey is UQAGYOIIWHMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H80/c1-41-31-51(79(9,10)11)32-42(2)63(41)69-55-25-21-23-49-27-29-57-72(66-47(7)37-54(38-48(66)8)82(18,19)20)62-40-60-70(64-43(3)33-52(34-44(64)4)80(12,13)14)56-26-22-24-50-28-30-58-71(65-45(5)35-53(36-46(65)6)81(15,16)17)61-39-59(69)75(73(57)67(49)55)77(62)78(61)76(60)74(58)68(50)56/h21-40H,1-20H3.

What are the key properties of 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene?

2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene has a molecular weight of 1065.54 g/mol, XLogP of 24.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene is sourced from PubChem (CID 139189737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).