6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine

C65H60BN3O — CID 163483770

About 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine

6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine (PubChem CID 163483770) has the molecular formula C65H60BN3O and a molecular weight of 910.03 g/mol. Its IUPAC name is 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine.

Molecular Properties

• Compound Name: 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine
• PubChem CID: 163483770
• Molecular Formula: C65H60BN3O
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.48
• IUPAC Name: 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C65H60BN3O/c1-62(2,3)39-26-31-42(32-27-39)67(43-33-28-40(29-34-43)63(4,5)6)44-37-53-59-54(38-44)69-60-47(57-45-18-12-14-21-48(45)65(10,11)61(57)69)20-16-22-50(60)66(59)49-35-30-41(64(7,8)9)36-52(49)68(53)51-23-17-25-56-58(51)46-19-13-15-24-55(46)70-56/h12-38H,1-11H3
• InChIKey: CGTZSIPOUOVKAL-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	15.81
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 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The IUPAC name of 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine (CID 163483770) is 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine.

What is the SMILES notation for 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The canonical SMILES for 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The InChIKey is CGTZSIPOUOVKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN3O/c1-62(2,3)39-26-31-42(32-27-39)67(43-33-28-40(29-34-43)63(4,5)6)44-37-53-59-54(38-44)69-60-47(57-45-18-12-14-21-48(45)65(10,11)61(57)69)20-16-22-50(60)66(59)49-35-30-41(64(7,8)9)36-52(49)68(53)51-23-17-25-56-58(51)46-19-13-15-24-55(46)70-56/h12-38H,1-11H3.

What are the key properties of 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine has a molecular weight of 910.03 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-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(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine is sourced from PubChem (CID 163483770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).