18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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

C60H41BN2Si — CID 163682671

About 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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 163682671) has the molecular formula C60H41BN2Si and a molecular weight of 833.93 g/mol. Its IUPAC name is 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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: 163682671
• Molecular Formula: C60H41BN2Si
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.34
• IUPAC Name: 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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]c1c([2H])c([2H])c(-c2ccccc2-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-5)c([2H])c1[2H]
• InChI: InChI=1S/C60H41BN2Si/c1-6-22-42(23-7-1)48-32-16-17-33-49(48)43-38-56-60-57(39-43)63(45-26-10-3-11-27-45)55-40-51-50-34-18-21-37-58(50)64(46-28-12-4-13-29-46,47-30-14-5-15-31-47)59(51)41-53(55)61(60)52-35-19-20-36-54(52)62(56)44-24-8-2-9-25-44/h1-41H/i1D,6D,7D,22D,23D
• InChIKey: BFDLZDVGCBWUIZ-XXASAQNYSA-N
• XLogP: 10.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	10.46
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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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 163682671) is 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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]c1c([2H])c([2H])c(-c2ccccc2-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-5)c([2H])c1[2H].

What is the InChIKey of 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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 BFDLZDVGCBWUIZ-XXASAQNYSA-N. The full InChI is InChI=1S/C60H41BN2Si/c1-6-22-42(23-7-1)48-32-16-17-33-49(48)43-38-56-60-57(39-43)63(45-26-10-3-11-27-45)55-40-51-50-34-18-21-37-58(50)64(46-28-12-4-13-29-46,47-30-14-5-15-31-47)59(51)41-53(55)61(60)52-35-19-20-36-54(52)62(56)44-24-8-2-9-25-44/h1-41H/i1D,6D,7D,22D,23D.

What are the key properties of 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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 833.93 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,15,21-tetraphenyl-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 163682671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).