19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine

C69H68BN3S — CID 174132172

About 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine

19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine (PubChem CID 174132172) has the molecular formula C69H68BN3S and a molecular weight of 982.20 g/mol. Its IUPAC name is 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine.

Molecular Properties

• Compound Name: 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine
• PubChem CID: 174132172
• Molecular Formula: C69H68BN3S
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.52
• IUPAC Name: 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)C(C)(C)c2ccccc2-5)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C69H68BN3S/c1-65(2,3)43-27-31-47(32-28-43)72-58-41-52-50-25-19-20-26-54(50)69(11,12)61(52)60-51-36-35-49(71(45-21-15-13-16-22-45)46-23-17-14-18-24-46)39-57(51)73(48-33-29-44(30-34-48)66(4,5)6)70(62(58)60)64-63(72)53-40-55-56(42-59(53)74-64)68(9,10)38-37-67(55,7)8/h13-36,39-42H,37-38H2,1-12H3
• InChIKey: IBVUCKSAJJHHFM-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	18.33
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 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine?

The IUPAC name of 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine (CID 174132172) is 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine.

What is the SMILES notation for 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine?

The canonical SMILES for 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine is CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)C(C)(C)c2ccccc2-5)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine?

The InChIKey is IBVUCKSAJJHHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68BN3S/c1-65(2,3)43-27-31-47(32-28-43)72-58-41-52-50-25-19-20-26-54(50)69(11,12)61(52)60-51-36-35-49(71(45-21-15-13-16-22-45)46-23-17-14-18-24-46)39-57(51)73(48-33-29-44(30-34-48)66(4,5)6)70(62(58)60)64-63(72)53-40-55-56(42-59(53)74-64)68(9,10)38-37-67(55,7)8/h13-36,39-42H,37-38H2,1-12H3.

What are the key properties of 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine?

19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine has a molecular weight of 982.20 g/mol, XLogP of 18.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,34-bis(4-tert-butylphenyl)-10,10,26,26,29,29-hexamethyl-N,N-diphenyl-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),23,25(30),31-tridecaen-16-amine is sourced from PubChem (CID 174132172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).