4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine

C68H76BN3S — CID 164841980

About 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine

4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine (PubChem CID 164841980) has the molecular formula C68H76BN3S and a molecular weight of 978.26 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine
• PubChem CID: 164841980
• Molecular Formula: C68H76BN3S
• Molecular Weight: 978.26 g/mol
• Exact Mass: 977.59
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3sc4ccccc4c3c21
• InChI: InChI=1S/C68H76BN3S/c1-41-35-45(65(9,10)11)36-42(2)60(41)71-54-39-49(70(47-27-23-43(24-28-47)63(3,4)5)48-29-25-44(26-30-48)64(6,7)8)40-55-59(54)69(52-31-32-57-58(62(52)71)50-21-17-18-22-56(50)73-57)53-38-46(66(12,13)14)37-51-61(53)72(55)68(16)34-20-19-33-67(51,68)15/h17-18,21-32,35-40H,19-20,33-34H2,1-16H3
• InChIKey: BAUCTYXMMISISY-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.26
LogP ≤ 5	17.69
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 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine (CID 164841980) is 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3sc4ccccc4c3c21.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine?

The InChIKey is BAUCTYXMMISISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76BN3S/c1-41-35-45(65(9,10)11)36-42(2)60(41)71-54-39-49(70(47-27-23-43(24-28-47)63(3,4)5)48-29-25-44(26-30-48)64(6,7)8)40-55-59(54)69(52-31-32-57-58(62(52)71)50-21-17-18-22-56(50)73-57)53-38-46(66(12,13)14)37-51-61(53)72(55)68(16)34-20-19-33-67(51,68)15/h17-18,21-32,35-40H,19-20,33-34H2,1-16H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine?

4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine has a molecular weight of 978.26 g/mol, XLogP of 17.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine is sourced from PubChem (CID 164841980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).