12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C66H65BN2 — CID 170670051

About 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 170670051) has the molecular formula C66H65BN2 and a molecular weight of 897.07 g/mol. Its IUPAC name is 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 170670051
• Molecular Formula: C66H65BN2
• Molecular Weight: 897.07 g/mol
• Exact Mass: 896.52
• IUPAC Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4cccc(-c5ccccc5)c4)cc4c3B(c3c2ccc2ccccc32)c2c(ccc3ccccc23)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H65BN2/c1-63(2,3)48-36-49(64(4,5)6)39-52(38-48)68-56-31-29-43-23-16-18-27-54(43)60(56)67-61-55-28-19-17-24-44(55)30-32-57(61)69(53-40-50(65(7,8)9)37-51(41-53)66(10,11)12)59-35-47(34-58(68)62(59)67)46-26-20-25-45(33-46)42-21-14-13-15-22-42/h13-41H,1-12H3
• InChIKey: YGHYRLWFPRTSLV-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.07
LogP ≤ 5	16.60
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 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 170670051) is 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC(C)(C)c1cc(N2c3cc(-c4cccc(-c5ccccc5)c4)cc4c3B(c3c2ccc2ccccc32)c2c(ccc3ccccc23)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is YGHYRLWFPRTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H65BN2/c1-63(2,3)48-36-49(64(4,5)6)39-52(38-48)68-56-31-29-43-23-16-18-27-54(43)60(56)67-61-55-28-19-17-24-44(55)30-32-57(61)69(53-40-50(65(7,8)9)37-51(41-53)66(10,11)12)59-35-47(34-58(68)62(59)67)46-26-20-25-45(33-46)42-21-14-13-15-22-42/h13-41H,1-12H3.

What are the key properties of 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 897.07 g/mol, XLogP of 16.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 170670051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).