17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene

C65H56O — CID 88934698

About 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene

17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene (PubChem CID 88934698) has the molecular formula C65H56O and a molecular weight of 853.16 g/mol. Its IUPAC name is 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene.

Molecular Properties

• Compound Name: 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
• PubChem CID: 88934698
• Molecular Formula: C65H56O
• Molecular Weight: 853.16 g/mol
• Exact Mass: 852.43
• IUPAC Name: 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
• SMILES: COc1cc2c3c(c(-c4cccc(C(C)(C)C)c4)cc4c3c1-c1cc3ccccc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1-4)-c1cc3cc4ccccc4c(-c4ccccc4)c3cc1-2
• InChI: InChI=1S/C65H56O/c1-63(2,3)43-24-18-23-39(28-43)48-35-54-59-53(31-40-22-15-17-26-47(40)57(59)42-29-44(64(4,5)6)33-45(30-42)65(7,8)9)60-55(66-10)36-52-50-34-49-41(32-51(50)58(48)61(52)62(54)60)27-38-21-14-16-25-46(38)56(49)37-19-12-11-13-20-37/h11-36H,1-10H3
• InChIKey: UTHJWVIDVCJSBS-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.16
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The IUPAC name of 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene (CID 88934698) is 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene.

What is the SMILES notation for 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The canonical SMILES for 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene is COc1cc2c3c(c(-c4cccc(C(C)(C)C)c4)cc4c3c1-c1cc3ccccc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1-4)-c1cc3cc4ccccc4c(-c4ccccc4)c3cc1-2.

What is the InChIKey of 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

The InChIKey is UTHJWVIDVCJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56O/c1-63(2,3)43-24-18-23-39(28-43)48-35-54-59-53(31-40-22-15-17-26-47(40)57(59)42-29-44(64(4,5)6)33-45(30-42)65(7,8)9)60-55(66-10)36-52-50-34-49-41(32-51(50)58(48)61(52)62(54)60)27-38-21-14-16-25-46(38)56(49)37-19-12-11-13-20-37/h11-36H,1-10H3.

What are the key properties of 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene?

17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene has a molecular weight of 853.16 g/mol, XLogP of 18.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene is sourced from PubChem (CID 88934698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).