6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

C66H62BN3O2 — CID 164771098

About 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (PubChem CID 164771098) has the molecular formula C66H62BN3O2 and a molecular weight of 940.05 g/mol. Its IUPAC name is 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

Molecular Properties

• Compound Name: 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• PubChem CID: 164771098
• Molecular Formula: C66H62BN3O2
• Molecular Weight: 940.05 g/mol
• Exact Mass: 939.49
• IUPAC Name: 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cc(C(C)(C)C)cc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C66H62BN3O2/c1-63(2,3)39-24-29-43(30-25-39)68(44-31-26-40(27-32-44)64(4,5)6)45-37-53-60-54(38-45)70-61-48(58-46-18-13-16-22-56(46)72-62(58)70)34-42(66(10,11)12)35-50(61)67(60)49-33-28-41(65(7,8)9)36-52(49)69(53)51-20-17-23-57-59(51)47-19-14-15-21-55(47)71-57/h13-38H,1-12H3
• InChIKey: UUKSZJZJUIVVSI-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.05
LogP ≤ 5	16.70
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 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The IUPAC name of 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (CID 164771098) is 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

What is the SMILES notation for 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The canonical SMILES for 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cc(C(C)(C)C)cc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The InChIKey is UUKSZJZJUIVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3O2/c1-63(2,3)39-24-29-43(30-25-39)68(44-31-26-40(27-32-44)64(4,5)6)45-37-53-60-54(38-45)70-61-48(58-46-18-13-16-22-56(46)72-62(58)70)34-42(66(10,11)12)35-50(61)67(60)49-33-28-41(65(7,8)9)36-52(49)69(53)51-20-17-23-57-59(51)47-19-14-15-21-55(47)71-57/h13-38H,1-12H3.

What are the key properties of 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine has a molecular weight of 940.05 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,27-ditert-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(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is sourced from PubChem (CID 164771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).