9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine

C77H88BN3S — CID 174027866

About 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine

9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine (PubChem CID 174027866) has the molecular formula C77H88BN3S and a molecular weight of 1098.45 g/mol. Its IUPAC name is 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine.

Molecular Properties

• Compound Name: 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine
• PubChem CID: 174027866
• Molecular Formula: C77H88BN3S
• Molecular Weight: 1098.45 g/mol
• Exact Mass: 1097.68
• IUPAC Name: 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine
• SMILES: CCN1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2B(c2cc4sc5ccc(C(C)(C)C)cc5c4cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc(C3(C)CCCCC3)c21
• InChI: InChI=1S/C77H88BN3S/c1-18-79-66-45-57(80(55-33-27-50(28-34-55)72(2,3)4)56-35-29-51(30-36-56)73(5,6)7)46-67-70(66)78(63-44-54(76(14,15)16)43-61(71(63)79)77(17)39-23-20-24-40-77)62-48-69-60(59-42-53(75(11,12)13)32-38-68(59)82-69)47-65(62)81(67)64-37-31-52(74(8,9)10)41-58(64)49-25-21-19-22-26-49/h19,21-22,25-38,41-48H,18,20,23-24,39-40H2,1-17H3
• InChIKey: BBFJCYDAKXMWSE-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.45
LogP ≤ 5	20.67
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 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine?

The IUPAC name of 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine (CID 174027866) is 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine.

What is the SMILES notation for 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine?

The canonical SMILES for 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine is CCN1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2B(c2cc4sc5ccc(C(C)(C)C)cc5c4cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc(C3(C)CCCCC3)c21.

What is the InChIKey of 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine?

The InChIKey is BBFJCYDAKXMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H88BN3S/c1-18-79-66-45-57(80(55-33-27-50(28-34-55)72(2,3)4)56-35-29-51(30-36-56)73(5,6)7)46-67-70(66)78(63-44-54(76(14,15)16)43-61(71(63)79)77(17)39-23-20-24-40-77)62-48-69-60(59-42-53(75(11,12)13)32-38-68(59)82-69)47-65(62)81(67)64-37-31-52(74(8,9)10)41-58(64)49-25-21-19-22-26-49/h19,21-22,25-38,41-48H,18,20,23-24,39-40H2,1-17H3.

What are the key properties of 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine?

9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine has a molecular weight of 1098.45 g/mol, XLogP of 20.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine is sourced from PubChem (CID 174027866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).