3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole

C62H68B2 — CID 170683900

About 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole

3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole (PubChem CID 170683900) has the molecular formula C62H68B2 and a molecular weight of 834.85 g/mol. Its IUPAC name is 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole.

Molecular Properties

• Compound Name: 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole
• PubChem CID: 170683900
• Molecular Formula: C62H68B2
• Molecular Weight: 834.85 g/mol
• Exact Mass: 834.55
• IUPAC Name: 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole
• SMILES: CC(C)c1cc(B2c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2ccc3c(C(C)C)cc(B4c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4ccc1c2c43
• InChI: InChI=1S/C62H68B2/c1-35(2)49-33-55(63-51-29-37(59(5,6)7)17-21-41(51)42-22-18-38(30-52(42)63)60(8,9)10)47-28-26-46-50(36(3)4)34-56(48-27-25-45(49)57(47)58(46)48)64-53-31-39(61(11,12)13)19-23-43(53)44-24-20-40(32-54(44)64)62(14,15)16/h17-36H,1-16H3
• InChIKey: MDRRQDZRKZKHCZ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.85
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole?

The IUPAC name of 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole (CID 170683900) is 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole.

What is the SMILES notation for 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole?

The canonical SMILES for 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole is CC(C)c1cc(B2c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2ccc3c(C(C)C)cc(B4c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4ccc1c2c43.

What is the InChIKey of 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole?

The InChIKey is MDRRQDZRKZKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68B2/c1-35(2)49-33-55(63-51-29-37(59(5,6)7)17-21-41(51)42-22-18-38(30-52(42)63)60(8,9)10)47-28-26-46-50(36(3)4)34-56(48-27-25-45(49)57(47)58(46)48)64-53-31-39(61(11,12)13)19-23-43(53)44-24-20-40(32-54(44)64)62(14,15)16/h17-36H,1-16H3.

What are the key properties of 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole?

3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole has a molecular weight of 834.85 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole is sourced from PubChem (CID 170683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).