N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine

C65H56BN3Si — CID 167419431

About N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine

N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine (PubChem CID 167419431) has the molecular formula C65H56BN3Si and a molecular weight of 918.08 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine
• PubChem CID: 167419431
• Molecular Formula: C65H56BN3Si
• Molecular Weight: 918.08 g/mol
• Exact Mass: 917.43
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5cccc(c52)B4c2cccc4c2N3c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C65H56BN3Si/c1-63(2,3)41-31-35-43(36-32-41)67(44-37-33-42(34-38-44)64(4,5)6)45-39-54-60-55(40-45)69-53-26-13-16-29-58(53)70(56-27-14-9-19-46(56)47-20-10-15-28-57(47)70)59-30-18-24-51(62(59)69)66(60)50-23-17-22-49-61(50)68(54)52-25-12-11-21-48(52)65(49,7)8/h9-40H,1-8H3
• InChIKey: IFNABQHCXIWJMB-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.08
LogP ≤ 5	12.14
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 N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine (CID 167419431) is N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5cccc(c52)B4c2cccc4c2N3c2ccccc2C4(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine?

The InChIKey is IFNABQHCXIWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56BN3Si/c1-63(2,3)41-31-35-43(36-32-41)67(44-37-33-42(34-38-44)64(4,5)6)45-39-54-60-55(40-45)69-53-26-13-16-29-58(53)70(56-27-14-9-19-46(56)47-20-10-15-28-57(47)70)59-30-18-24-51(62(59)69)66(60)50-23-17-22-49-61(50)68(54)52-25-12-11-21-48(52)65(49,7)8/h9-40H,1-8H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine?

N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine has a molecular weight of 918.08 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-27,27-dimethylspiro[14,20-diaza-7-sila-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene-7,5'-benzo[b][1]benzosilole]-17-amine is sourced from PubChem (CID 167419431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).