12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine

C69H68BN3O — CID 164770179

About 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine

12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine (PubChem CID 164770179) has the molecular formula C69H68BN3O and a molecular weight of 966.13 g/mol. Its IUPAC name is 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine.

Molecular Properties

• Compound Name: 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine
• PubChem CID: 164770179
• Molecular Formula: C69H68BN3O
• Molecular Weight: 966.13 g/mol
• Exact Mass: 965.55
• IUPAC Name: 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C69H68BN3O/c1-65(2,3)41-26-30-45(31-27-41)71(46-32-28-42(29-33-46)66(4,5)6)47-34-35-52-55(40-47)72(54-23-19-25-59-61(54)49-21-16-18-24-58(49)74-59)56-38-44(68(10,11)12)39-57-62(56)70(52)53-37-43(67(7,8)9)36-50-60-48-20-15-17-22-51(48)69(13,14)64(60)73(57)63(50)53/h15-40H,1-14H3
• InChIKey: DNSBCCXFZKFMSL-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.13
LogP ≤ 5	17.11
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 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The IUPAC name of 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine (CID 164770179) is 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine.

What is the SMILES notation for 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The canonical SMILES for 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The InChIKey is DNSBCCXFZKFMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68BN3O/c1-65(2,3)41-26-30-45(31-27-41)71(46-32-28-42(29-33-46)66(4,5)6)47-34-35-52-55(40-47)72(54-23-19-25-59-61(54)49-21-16-18-24-58(49)74-59)56-38-44(68(10,11)12)39-57-62(56)70(52)53-37-43(67(7,8)9)36-50-60-48-20-15-17-22-51(48)69(13,14)64(60)73(57)63(50)53/h15-40H,1-14H3.

What are the key properties of 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine has a molecular weight of 966.13 g/mol, XLogP of 17.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine is sourced from PubChem (CID 164770179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).