3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

C102H106 — CID 58282295

About 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (PubChem CID 58282295) has the molecular formula C102H106 and a molecular weight of 1331.97 g/mol. Its IUPAC name is 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• PubChem CID: 58282295
• Molecular Formula: C102H106
• Molecular Weight: 1331.97 g/mol
• Exact Mass: 1330.83
• IUPAC Name: 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2=4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C102H106/c1-95(2,3)65-47-61(48-66(55-65)96(4,5)6)83-75-41-33-34-42-76(75)84(62-49-67(97(7,8)9)56-68(50-62)98(10,11)12)90-78-44-46-80-88-79(45-43-77(87(78)88)89(83)90)91-85(63-51-69(99(13,14)15)57-70(52-63)100(16,17)18)93-81(59-35-27-25-28-36-59)73-39-31-32-40-74(73)82(60-37-29-26-30-38-60)94(93)86(92(80)91)64-53-71(101(19,20)21)58-72(54-64)102(22,23)24/h25-58H,1-24H3
• InChIKey: QXHKJKFDHUTBFH-UHFFFAOYSA-N
• XLogP: 28.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.97
LogP ≤ 5	28.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The IUPAC name of 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (CID 58282295) is 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

What is the SMILES notation for 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The canonical SMILES for 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2=4)cc(C(C)(C)C)c1.

What is the InChIKey of 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The InChIKey is QXHKJKFDHUTBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H106/c1-95(2,3)65-47-61(48-66(55-65)96(4,5)6)83-75-41-33-34-42-76(75)84(62-49-67(97(7,8)9)56-68(50-62)98(10,11)12)90-78-44-46-80-88-79(45-43-77(87(78)88)89(83)90)91-85(63-51-69(99(13,14)15)57-70(52-63)100(16,17)18)93-81(59-35-27-25-28-36-59)73-39-31-32-40-74(73)82(60-37-29-26-30-38-60)94(93)86(92(80)91)64-53-71(101(19,20)21)58-72(54-64)102(22,23)24/h25-58H,1-24H3.

What are the key properties of 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene has a molecular weight of 1331.97 g/mol, XLogP of 28.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 58282295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).