[4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane

C56H61BN2OSi — CID 164708617

About [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane

[4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane (PubChem CID 164708617) has the molecular formula C56H61BN2OSi and a molecular weight of 817.02 g/mol. Its IUPAC name is [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane
• PubChem CID: 164708617
• Molecular Formula: C56H61BN2OSi
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.46
• IUPAC Name: [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1oc(-c3ccc(C(C)(C)C)cc3)cc1N2c1ccc([Si](C)(C)C)cc1
• InChI: InChI=1S/C56H61BN2OSi/c1-36-31-48-52-49(32-36)59(46-30-24-40(55(5,6)7)33-44(46)37-17-15-14-16-18-37)47-34-41(56(8,9)10)23-29-45(47)57(52)53-50(58(48)42-25-27-43(28-26-42)61(11,12)13)35-51(60-53)38-19-21-39(22-20-38)54(2,3)4/h14-35H,1-13H3
• InChIKey: BDRADYVUPUURFZ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane (CID 164708617) is [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1oc(-c3ccc(C(C)(C)C)cc3)cc1N2c1ccc([Si](C)(C)C)cc1.

What is the InChIKey of [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane?

The InChIKey is BDRADYVUPUURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61BN2OSi/c1-36-31-48-52-49(32-36)59(46-30-24-40(55(5,6)7)33-44(46)37-17-15-14-16-18-37)47-34-41(56(8,9)10)23-29-45(47)57(52)53-50(58(48)42-25-27-43(28-26-42)61(11,12)13)35-51(60-53)38-19-21-39(22-20-38)54(2,3)4/h14-35H,1-13H3.

What are the key properties of [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane?

[4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane has a molecular weight of 817.02 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[16-tert-butyl-4-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-10-methyl-3-oxa-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-7-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 164708617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).