2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine

C78H62B2N2 — CID 123505280

About 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine

2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 123505280) has the molecular formula C78H62B2N2 and a molecular weight of 1048.99 g/mol. Its IUPAC name is 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
• PubChem CID: 123505280
• Molecular Formula: C78H62B2N2
• Molecular Weight: 1048.99 g/mol
• Exact Mass: 1048.51
• IUPAC Name: 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
• SMILES: Cc1cccc(-c2cccc(-c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5B5c6ccccc6N(c6ccccc6)c6ccc(C)cc65)cc4)cc3)c2B2c3ccccc3N(c3ccccc3)c3ccc(C(C)(C)C)cc32)c1
• InChI: InChI=1S/C78H62B2N2/c1-53-22-19-25-60(50-53)67-33-21-32-66(77(67)80-69-35-16-18-37-73(69)82(63-28-13-8-14-29-63)75-49-47-61(52-71(75)80)78(3,4)5)59-45-41-56(42-46-59)55-39-43-58(44-40-55)65-31-20-30-64(57-23-9-6-10-24-57)76(65)79-68-34-15-17-36-72(68)81(62-26-11-7-12-27-62)74-48-38-54(2)51-70(74)79/h6-52H,1-5H3
• InChIKey: BRTBVGUUGXYWDH-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.99
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The IUPAC name of 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine (CID 123505280) is 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine.

What is the SMILES notation for 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The canonical SMILES for 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine is Cc1cccc(-c2cccc(-c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5B5c6ccccc6N(c6ccccc6)c6ccc(C)cc65)cc4)cc3)c2B2c3ccccc3N(c3ccccc3)c3ccc(C(C)(C)C)cc32)c1.

What is the InChIKey of 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The InChIKey is BRTBVGUUGXYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H62B2N2/c1-53-22-19-25-60(50-53)67-33-21-32-66(77(67)80-69-35-16-18-37-73(69)82(63-28-13-8-14-29-63)75-49-47-61(52-71(75)80)78(3,4)5)59-45-41-56(42-46-59)55-39-43-58(44-40-55)65-31-20-30-64(57-23-9-6-10-24-57)76(65)79-68-34-15-17-36-72(68)81(62-26-11-7-12-27-62)74-48-38-54(2)51-70(74)79/h6-52H,1-5H3.

What are the key properties of 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 1048.99 g/mol, XLogP of 16.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 123505280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).