20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine

C74H62BN3SSi — CID 174125976

About 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine

20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine (PubChem CID 174125976) has the molecular formula C74H62BN3SSi and a molecular weight of 1064.30 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine.

Molecular Properties

• Compound Name: 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine
• PubChem CID: 174125976
• Molecular Formula: C74H62BN3SSi
• Molecular Weight: 1064.30 g/mol
• Exact Mass: 1063.45
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c2sc2cc5c(cc32)C(C)(C)CCC5(C)C)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H62BN3SSi/c1-72(2,3)48-38-39-60(55(42-48)47-24-11-8-12-25-47)77-62-44-51(76(49-26-13-9-14-27-49)50-28-15-10-16-29-50)43-56-54-32-23-37-67-70(54)78(61-33-19-22-36-66(61)80(67)64-34-20-17-30-52(64)53-31-18-21-35-65(53)80)75(68(56)62)69-57-45-58-59(46-63(57)79-71(69)77)74(6,7)41-40-73(58,4)5/h8-39,42-46H,40-41H2,1-7H3
• InChIKey: OZXWSRABADNAFU-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.30
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine?

The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine (CID 174125976) is 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine.

What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine?

The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c2sc2cc5c(cc32)C(C)(C)CCC5(C)C)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine?

The InChIKey is OZXWSRABADNAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62BN3SSi/c1-72(2,3)48-38-39-60(55(42-48)47-24-11-8-12-25-47)77-62-44-51(76(49-26-13-9-14-27-49)50-28-15-10-16-29-50)43-56-54-32-23-37-67-70(54)78(61-33-19-22-36-66(61)80(67)64-34-20-17-30-52(64)53-31-18-21-35-65(53)80)75(68(56)62)69-57-45-58-59(46-63(57)79-71(69)77)74(6,7)41-40-73(58,4)5/h8-39,42-46H,40-41H2,1-7H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine?

20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine has a molecular weight of 1064.30 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-N,N-diphenylspiro[22-thia-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene-9,5'-benzo[b][1]benzosilole]-17-amine is sourced from PubChem (CID 174125976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).