13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene

C76H84 — CID 123703177

About 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene

13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene (PubChem CID 123703177) has the molecular formula C76H84 and a molecular weight of 997.51 g/mol. Its IUPAC name is 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene.

Molecular Properties

• Compound Name: 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
• PubChem CID: 123703177
• Molecular Formula: C76H84
• Molecular Weight: 997.51 g/mol
• Exact Mass: 996.66
• IUPAC Name: 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
• SMILES: CC(C)(C)C1=CC2C=C(C(C)(C)C)C=C3c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c(cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)-c4cc5cc(C(C)(C)C)cc7ccc8ccc-6c4c8c75)C(=C1)C32
• InChI: InChI=1S/C76H84/c1-70(2,3)47-26-42-23-22-41-24-25-54-55-39-58-59(40-56(55)57-34-46(33-47)62(42)66(41)67(54)57)65(45-31-50(73(10,11)12)36-51(32-45)74(13,14)15)69-61-38-53(76(19,20)21)28-43-27-52(75(16,17)18)37-60(63(43)61)68(69)64(58)44-29-48(71(4,5)6)35-49(30-44)72(7,8)9/h22-40,43,63H,1-21H3
• InChIKey: LZJFDBSXTRSGKB-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.51
LogP ≤ 5	22.19
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 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?

The IUPAC name of 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene (CID 123703177) is 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene.

What is the SMILES notation for 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?

The canonical SMILES for 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene is CC(C)(C)C1=CC2C=C(C(C)(C)C)C=C3c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c(cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)-c4cc5cc(C(C)(C)C)cc7ccc8ccc-6c4c8c75)C(=C1)C32.

What is the InChIKey of 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?

The InChIKey is LZJFDBSXTRSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84/c1-70(2,3)47-26-42-23-22-41-24-25-54-55-39-58-59(40-56(55)57-34-46(33-47)62(42)66(41)67(54)57)65(45-31-50(73(10,11)12)36-51(32-45)74(13,14)15)69-61-38-53(76(19,20)21)28-43-27-52(75(16,17)18)37-60(63(43)61)68(69)64(58)44-29-48(71(4,5)6)35-49(30-44)72(7,8)9/h22-40,43,63H,1-21H3.

What are the key properties of 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?

13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene has a molecular weight of 997.51 g/mol, XLogP of 22.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene is sourced from PubChem (CID 123703177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).