[4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane

C66H79BN2SSi — CID 164931387

About [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane

[4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane (PubChem CID 164931387) has the molecular formula C66H79BN2SSi and a molecular weight of 971.34 g/mol. Its IUPAC name is [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
• PubChem CID: 164931387
• Molecular Formula: C66H79BN2SSi
• Molecular Weight: 971.34 g/mol
• Exact Mass: 970.58
• IUPAC Name: [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccc([Si](C)(C)C)cc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C66H79BN2SSi/c1-40-33-55-58-56(34-40)69(53-38-50-48(63(8,9)29-31-65(50,12)13)36-46(53)41-19-26-45(27-20-41)71(16,17)18)54-39-51-49(64(10,11)30-32-66(51,14)15)37-52(54)67(58)60-59(47-35-43(62(5,6)7)23-28-57(47)70-60)68(55)44-24-21-42(22-25-44)61(2,3)4/h19-28,33-39H,29-32H2,1-18H3
• InChIKey: RFWSEALXFQSHOK-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.34
LogP ≤ 5	16.80
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-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane (CID 164931387) is [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccc([Si](C)(C)C)cc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The InChIKey is RFWSEALXFQSHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79BN2SSi/c1-40-33-55-58-56(34-40)69(53-38-50-48(63(8,9)29-31-65(50,12)13)36-46(53)41-19-26-45(27-20-41)71(16,17)18)54-39-51-49(64(10,11)30-32-66(51,14)15)37-52(54)67(58)60-59(47-35-43(62(5,6)7)23-28-57(47)70-60)68(55)44-24-21-42(22-25-44)61(2,3)4/h19-28,33-39H,29-32H2,1-18H3.

What are the key properties of [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

[4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane has a molecular weight of 971.34 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[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]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 164931387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).