6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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

C62H54BN3OS — CID 164771113

About 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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-thia-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 164771113) has the molecular formula C62H54BN3OS and a molecular weight of 900.01 g/mol. Its IUPAC name is 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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-thia-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: 164771113
• Molecular Formula: C62H54BN3OS
• Molecular Weight: 900.01 g/mol
• Exact Mass: 899.41
• IUPAC Name: 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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)-n2c5sc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C62H54BN3OS/c1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-50-57-51(36-42)66-58-45(55-44-17-11-13-23-54(44)68-59(55)66)18-14-19-47(58)63(57)46-33-28-39(62(7,8)9)34-49(46)65(50)48-20-15-22-53-56(48)43-16-10-12-21-52(43)67-53/h10-36H,1-9H3
• InChIKey: XISAFEHODMHVGX-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.01
LogP ≤ 5	15.87
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 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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-thia-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 164771113) is 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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-thia-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-thia-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)-n2c5sc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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 XISAFEHODMHVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN3OS/c1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-50-57-51(36-42)66-58-45(55-44-17-11-13-23-54(44)68-59(55)66)18-14-19-47(58)63(57)46-33-28-39(62(7,8)9)34-49(46)65(50)48-20-15-22-53-56(48)43-16-10-12-21-52(43)67-53/h10-36H,1-9H3.

What are the key properties of 6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-thia-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-thia-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 900.01 g/mol, XLogP of 15.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-thia-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 164771113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).