15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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

C71H63BN2SSi — CID 163772325

About 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 163772325) has the molecular formula C71H63BN2SSi and a molecular weight of 1015.26 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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: 163772325
• Molecular Formula: C71H63BN2SSi
• Molecular Weight: 1015.26 g/mol
• Exact Mass: 1014.46
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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(c3ccc(C(C)C)cc3)c3ccc(C(C)C)cc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4
• InChI: InChI=1S/C71H63BN2SSi/c1-46(2)49-28-33-53(34-29-49)73(54-35-30-50(31-36-54)47(3)4)55-37-38-61-66(43-55)75-67-41-48(5)40-65-70(67)72(61)62-45-69-60(44-64(62)74(65)63-39-32-52(71(6,7)8)42-59(63)51-20-12-9-13-21-51)58-26-18-19-27-68(58)76(69,56-22-14-10-15-23-56)57-24-16-11-17-25-57/h9-47H,1-8H3
• InChIKey: MGHXPPRPTUWYQV-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.26
LogP ≤ 5	14.80
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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 163772325) is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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(c3ccc(C(C)C)cc3)c3ccc(C(C)C)cc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 MGHXPPRPTUWYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H63BN2SSi/c1-46(2)49-28-33-53(34-29-49)73(54-35-30-50(31-36-54)47(3)4)55-37-38-61-66(43-55)75-67-41-48(5)40-65-70(67)72(61)62-45-69-60(44-64(62)74(65)63-39-32-52(71(6,7)8)42-59(63)51-20-12-9-13-21-51)58-26-18-19-27-68(58)76(69,56-22-14-10-15-23-56)57-24-16-11-17-25-57/h9-47H,1-8H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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?

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 1015.26 g/mol, XLogP of 14.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5-diphenyl-N,N-bis(4-propan-2-ylphenyl)-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 163772325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).