di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane

C78H56B2 — CID 168795596

About di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane

di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane (PubChem CID 168795596) has the molecular formula C78H56B2 and a molecular weight of 1014.93 g/mol. Its IUPAC name is di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane.

Molecular Properties

• Compound Name: di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane
• PubChem CID: 168795596
• Molecular Formula: C78H56B2
• Molecular Weight: 1014.93 g/mol
• Exact Mass: 1014.46
• IUPAC Name: di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane
• SMILES: CC(C)c1cc(B(c2c3ccccc3cc3ccccc23)c2c3ccccc3cc3ccccc23)c2ccc3c(B(c4c5ccccc5cc5ccccc45)c4c5ccccc5cc5ccccc45)cc(C(C)C)c4ccc1c2c34
• InChI: InChI=1S/C78H56B2/c1-47(2)69-45-71(79(75-57-29-13-5-21-49(57)41-50-22-6-14-30-58(50)75)76-59-31-15-7-23-51(59)42-52-24-8-16-32-60(52)76)67-39-40-68-72(46-70(48(3)4)66-38-37-65(69)73(67)74(66)68)80(77-61-33-17-9-25-53(61)43-54-26-10-18-34-62(54)77)78-63-35-19-11-27-55(63)44-56-28-12-20-36-64(56)78/h5-48H,1-4H3
• InChIKey: QCGPTORPBFIXHV-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.93
LogP ≤ 5	17.09
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane?

The IUPAC name of di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane (CID 168795596) is di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane.

What is the SMILES notation for di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane?

The canonical SMILES for di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane is CC(C)c1cc(B(c2c3ccccc3cc3ccccc23)c2c3ccccc3cc3ccccc23)c2ccc3c(B(c4c5ccccc5cc5ccccc45)c4c5ccccc5cc5ccccc45)cc(C(C)C)c4ccc1c2c34.

What is the InChIKey of di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane?

The InChIKey is QCGPTORPBFIXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56B2/c1-47(2)69-45-71(79(75-57-29-13-5-21-49(57)41-50-22-6-14-30-58(50)75)76-59-31-15-7-23-51(59)42-52-24-8-16-32-60(52)76)67-39-40-68-72(46-70(48(3)4)66-38-37-65(69)73(67)74(66)68)80(77-61-33-17-9-25-53(61)43-54-26-10-18-34-62(54)77)78-63-35-19-11-27-55(63)44-56-28-12-20-36-64(56)78/h5-48H,1-4H3.

What are the key properties of di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane?

di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane has a molecular weight of 1014.93 g/mol, XLogP of 17.09, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane is sourced from PubChem (CID 168795596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).