3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene

C70H66 — CID 123435210

About 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene

3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene (PubChem CID 123435210) has the molecular formula C70H66 and a molecular weight of 907.30 g/mol. Its IUPAC name is 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene.

Molecular Properties

• Compound Name: 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
• PubChem CID: 123435210
• Molecular Formula: C70H66
• Molecular Weight: 907.30 g/mol
• Exact Mass: 906.52
• IUPAC Name: 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
• SMILES: CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)C2=CC=C4c5cc(-c6ccccc6)c(-c6ccccc6)cc5C5=CC=C3C2C54)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H66/c1-67(2,3)47-31-45(32-48(37-47)68(4,5)6)61-59-35-43-25-19-20-26-44(43)36-60(59)62(46-33-49(69(7,8)9)38-50(34-46)70(10,11)12)66-54-30-28-52-58-40-56(42-23-17-14-18-24-42)55(41-21-15-13-16-22-41)39-57(58)51-27-29-53(65(61)66)64(54)63(51)52/h13-40,63-64H,1-12H3
• InChIKey: IVVDVYYGJZHGCU-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.30
LogP ≤ 5	19.37
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-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?

The IUPAC name of 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene (CID 123435210) is 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene.

What is the SMILES notation for 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?

The canonical SMILES for 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)C2=CC=C4c5cc(-c6ccccc6)c(-c6ccccc6)cc5C5=CC=C3C2C54)cc(C(C)(C)C)c1.

What is the InChIKey of 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?

The InChIKey is IVVDVYYGJZHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66/c1-67(2,3)47-31-45(32-48(37-47)68(4,5)6)61-59-35-43-25-19-20-26-44(43)36-60(59)62(46-33-49(69(7,8)9)38-50(34-46)70(10,11)12)66-54-30-28-52-58-40-56(42-23-17-14-18-24-42)55(41-21-15-13-16-22-41)39-57(58)51-27-29-53(65(61)66)64(54)63(51)52/h13-40,63-64H,1-12H3.

What are the key properties of 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?

3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene has a molecular weight of 907.30 g/mol, XLogP of 19.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene is sourced from PubChem (CID 123435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).