[4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane

C75H75BN2SSi — CID 167372619

About [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane

[4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane (PubChem CID 167372619) has the molecular formula C75H75BN2SSi and a molecular weight of 1075.40 g/mol. Its IUPAC name is [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane
• PubChem CID: 167372619
• Molecular Formula: C75H75BN2SSi
• Molecular Weight: 1075.40 g/mol
• Exact Mass: 1074.55
• IUPAC Name: [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1c(C)cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H75BN2SSi/c1-48-41-65-68-66(42-48)78(69-49(2)43-52(44-50(69)3)51-29-36-59(37-30-51)80(56-23-17-14-18-24-56,57-25-19-15-20-26-57)58-27-21-16-22-28-58)64-47-62-61(74(10,11)39-40-75(62,12)13)46-63(64)76(68)71-70(60-45-54(73(7,8)9)33-38-67(60)79-71)77(65)55-34-31-53(32-35-55)72(4,5)6/h14-38,41-47H,39-40H2,1-13H3
• InChIKey: IOJQNLSHOAKENP-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.40
LogP ≤ 5	15.90
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-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane?

The IUPAC name of [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane (CID 167372619) is [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1c(C)cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane?

The InChIKey is IOJQNLSHOAKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H75BN2SSi/c1-48-41-65-68-66(42-48)78(69-49(2)43-52(44-50(69)3)51-29-36-59(37-30-51)80(56-23-17-14-18-24-56,57-25-19-15-20-26-57)58-27-21-16-22-28-58)64-47-62-61(74(10,11)39-40-75(62,12)13)46-63(64)76(68)71-70(60-45-54(73(7,8)9)33-38-67(60)79-71)77(65)55-34-31-53(32-35-55)72(4,5)6/h14-38,41-47H,39-40H2,1-13H3.

What are the key properties of [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane?

[4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane has a molecular weight of 1075.40 g/mol, XLogP of 15.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-3,5-dimethylphenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 167372619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).