12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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

C62H54BN3O2 — CID 164770767

About 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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 164770767) has the molecular formula C62H54BN3O2 and a molecular weight of 883.94 g/mol. Its IUPAC name is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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: 164770767
• Molecular Formula: C62H54BN3O2
• Molecular Weight: 883.94 g/mol
• Exact Mass: 883.43
• IUPAC Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6oc5n-4c23)cc1
• InChI: InChI=1S/C62H54BN3O2/c1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-23-54-56(48)44-17-11-12-21-52(44)67-54)50-34-39(62(7,8)9)35-51-57(50)63(46)47-19-14-18-45-55-43-16-10-13-22-53(43)68-59(55)66(51)58(45)47/h10-36H,1-9H3
• InChIKey: CGXDLLSWLCKRAU-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.94
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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 164770767) is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6oc5n-4c23)cc1.

What is the InChIKey of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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 CGXDLLSWLCKRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN3O2/c1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-23-54-56(48)44-17-11-12-21-52(44)67-54)50-34-39(62(7,8)9)35-51-57(50)63(46)47-19-14-18-45-55-43-16-10-13-22-53(43)68-59(55)66(51)58(45)47/h10-36H,1-9H3.

What are the key properties of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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-dibenzofuran-1-yl-17-oxa-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 883.94 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-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 164770767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).