[4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane

C76H77BN2OSi — CID 163843095

About [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane

[4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane (PubChem CID 163843095) has the molecular formula C76H77BN2OSi and a molecular weight of 1073.36 g/mol. Its IUPAC name is [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane
• PubChem CID: 163843095
• Molecular Formula: C76H77BN2OSi
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.59
• IUPAC Name: [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(-c2ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5ccc(C(C)(C)C)cc5c23)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C76H77BN2OSi/c1-72(2,3)52-31-36-55(37-32-52)78-65-49-63-62(75(10,11)43-44-76(63,12)13)48-64(65)77-69-61-47-54(74(7,8)9)35-42-68(61)80-71(69)79(56-38-33-53(34-39-56)73(4,5)6)67-46-51(45-66(78)70(67)77)50-29-40-60(41-30-50)81(57-23-17-14-18-24-57,58-25-19-15-20-26-58)59-27-21-16-22-28-59/h14-42,45-49H,43-44H2,1-13H3
• InChIKey: ONSZVSNFKOQCPJ-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane (CID 163843095) is [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(-c2ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5ccc(C(C)(C)C)cc5c23)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane?

The InChIKey is ONSZVSNFKOQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77BN2OSi/c1-72(2,3)52-31-36-55(37-32-52)78-65-49-63-62(75(10,11)43-44-76(63,12)13)48-64(65)77-69-61-47-54(74(7,8)9)35-42-68(61)80-71(69)79(56-38-33-53(34-39-56)73(4,5)6)67-46-51(45-66(78)70(67)77)50-29-40-60(41-30-50)81(57-23-17-14-18-24-57,58-25-19-15-20-26-58)59-27-21-16-22-28-59/h14-42,45-49H,43-44H2,1-13H3.

What are the key properties of [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane?

[4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane has a molecular weight of 1073.36 g/mol, XLogP of 15.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-tert-butyl-11,17-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaen-14-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 163843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).