N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

C69H59BN2SSi — CID 163584801

About N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (PubChem CID 163584801) has the molecular formula C69H59BN2SSi and a molecular weight of 987.21 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 163584801
• Molecular Formula: C69H59BN2SSi
• Molecular Weight: 987.21 g/mol
• Exact Mass: 986.43
• IUPAC Name: N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4
• InChI: InChI=1S/C69H59BN2SSi/c1-46-40-62-67-64(41-46)73-63-43-52(71(50-24-14-9-15-25-50)51-35-32-48(33-36-51)68(2,3)4)37-38-58(63)70(67)59-45-66-57(44-61(59)72(62)60-39-34-49(69(5,6)7)42-56(60)47-22-12-8-13-23-47)55-30-20-21-31-65(55)74(66,53-26-16-10-17-27-53)54-28-18-11-19-29-54/h8-45H,1-7H3
• InChIKey: NNXOSPOLYPGRLT-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.21
LogP ≤ 5	13.85
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-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (CID 163584801) is N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4.

What is the InChIKey of N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is NNXOSPOLYPGRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59BN2SSi/c1-46-40-62-67-64(41-46)73-63-43-52(71(50-24-14-9-15-25-50)51-35-32-48(33-36-51)68(2,3)4)37-38-58(63)70(67)59-45-66-57(44-61(59)72(62)60-39-34-49(69(5,6)7)42-56(60)47-22-12-8-13-23-47)55-30-20-21-31-65(55)74(66,53-26-16-10-17-27-53)54-28-18-11-19-29-54/h8-45H,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 987.21 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 163584801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).