18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene

C55H39BN2Si — CID 163912517

About 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene

18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene (PubChem CID 163912517) has the molecular formula C55H39BN2Si and a molecular weight of 772.87 g/mol. Its IUPAC name is 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene
• PubChem CID: 163912517
• Molecular Formula: C55H39BN2Si
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.34
• IUPAC Name: 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene
• SMILES: [2H]c1cc([Si]2(c3cc([2H])c([2H])c([2H])c3)c3ccccc3-c3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(C)cc(c32)N4c2ccccc2-c2ccccc2)cc([2H])c1[2H]
• InChI: InChI=1S/C55H39BN2Si/c1-38-34-51-55-52(35-38)58(48-31-17-14-28-43(48)39-20-6-2-7-21-39)50-36-45-44-29-15-19-33-53(44)59(41-24-10-4-11-25-41,42-26-12-5-13-27-42)54(45)37-47(50)56(55)46-30-16-18-32-49(46)57(51)40-22-8-3-9-23-40/h2-37H,1H3/i4D,5D,10D,11D,12D,13D
• InChIKey: FIKCCCQSOVQIGZ-LHZWUIJOSA-N
• XLogP: 9.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	9.10
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 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?

The IUPAC name of 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene (CID 163912517) is 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene is [2H]c1cc([Si]2(c3cc([2H])c([2H])c([2H])c3)c3ccccc3-c3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(C)cc(c32)N4c2ccccc2-c2ccccc2)cc([2H])c1[2H].

What is the InChIKey of 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?

The InChIKey is FIKCCCQSOVQIGZ-LHZWUIJOSA-N. The full InChI is InChI=1S/C55H39BN2Si/c1-38-34-51-55-52(35-38)58(48-31-17-14-28-43(48)39-20-6-2-7-21-39)50-36-45-44-29-15-19-33-53(44)59(41-24-10-4-11-25-41,42-26-12-5-13-27-42)54(45)37-47(50)56(55)46-30-16-18-32-49(46)57(51)40-22-8-3-9-23-40/h2-37H,1H3/i4D,5D,10D,11D,12D,13D.

What are the key properties of 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?

18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene has a molecular weight of 772.87 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-21-phenyl-15-(2-phenylphenyl)-5,5-bis(3,4,5-trideuteriophenyl)-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 163912517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).