4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine

C68H68BN3S — CID 174124971

About 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine

4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine (PubChem CID 174124971) has the molecular formula C68H68BN3S and a molecular weight of 970.19 g/mol. Its IUPAC name is 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine
• PubChem CID: 174124971
• Molecular Formula: C68H68BN3S
• Molecular Weight: 970.19 g/mol
• Exact Mass: 969.52
• IUPAC Name: 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc(c43)-c3c2ccc2c3sc3ccc(C(C)(C)C)cc32)C2(C)CCCCC52C)c(-c2ccccc2)c1
• InChI: InChI=1S/C68H68BN3S/c1-64(2,3)44-29-32-56(51(37-44)43-23-15-12-16-24-43)72-57-33-31-50-52-38-45(65(4,5)6)30-34-59(52)73-63(50)60(57)53-41-49(70(47-25-17-13-18-26-47)48-27-19-14-20-28-48)42-58-61(53)69(72)55-40-46(66(7,8)9)39-54-62(55)71(58)68(11)36-22-21-35-67(54,68)10/h12-20,23-34,37-42H,21-22,35-36H2,1-11H3
• InChIKey: NNSZIIMPMCUDOD-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.19
LogP ≤ 5	18.06
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 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine?

The IUPAC name of 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine (CID 174124971) is 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine.

What is the SMILES notation for 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine?

The canonical SMILES for 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc(c43)-c3c2ccc2c3sc3ccc(C(C)(C)C)cc32)C2(C)CCCCC52C)c(-c2ccccc2)c1.

What is the InChIKey of 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine?

The InChIKey is NNSZIIMPMCUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68BN3S/c1-64(2,3)44-29-32-56(51(37-44)43-23-15-12-16-24-43)72-57-33-31-50-52-38-45(65(4,5)6)30-34-59(52)73-63(50)60(57)53-41-49(70(47-25-17-13-18-26-47)48-27-19-14-20-28-48)42-58-61(53)69(72)55-40-46(66(7,8)9)39-54-62(55)71(58)68(11)36-22-21-35-67(54,68)10/h12-20,23-34,37-42H,21-22,35-36H2,1-11H3.

What are the key properties of 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine?

4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine has a molecular weight of 970.19 g/mol, XLogP of 18.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine is sourced from PubChem (CID 174124971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).