12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

C69H70BN3 — CID 164771218

About 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (PubChem CID 164771218) has the molecular formula C69H70BN3 and a molecular weight of 952.15 g/mol. Its IUPAC name is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

Molecular Properties

• Compound Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• PubChem CID: 164771218
• Molecular Formula: C69H70BN3
• Molecular Weight: 952.15 g/mol
• Exact Mass: 951.57
• IUPAC Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C69H70BN3/c1-65(2,3)44-27-32-48(33-28-44)71(49-34-29-45(30-35-49)66(4,5)6)50-36-37-55-58(42-50)72(57-38-31-46(67(7,8)9)39-53(57)43-21-16-15-17-22-43)59-40-47(68(10,11)12)41-60-62(59)70(55)56-26-20-24-52-61-51-23-18-19-25-54(51)69(13,14)64(61)73(60)63(52)56/h15-42H,1-14H3
• InChIKey: JYPILKCBCHJKON-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.15
LogP ≤ 5	16.88
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 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The IUPAC name of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (CID 164771218) is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

What is the SMILES notation for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The canonical SMILES for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The InChIKey is JYPILKCBCHJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN3/c1-65(2,3)44-27-32-48(33-28-44)71(49-34-29-45(30-35-49)66(4,5)6)50-36-37-55-58(42-50)72(57-38-31-46(67(7,8)9)39-53(57)43-21-16-15-17-22-43)59-40-47(68(10,11)12)41-60-62(59)70(55)56-26-20-24-52-61-51-23-18-19-25-54(51)69(13,14)64(61)73(60)63(52)56/h15-42H,1-14H3.

What are the key properties of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine has a molecular weight of 952.15 g/mol, XLogP of 16.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is sourced from PubChem (CID 164771218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).