N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine

C170H140B4N4O6S2 — CID 162078331

About N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine

N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine (PubChem CID 162078331) has the molecular formula C170H140B4N4O6S2 and a molecular weight of 2442.39 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine
• PubChem CID: 162078331
• Molecular Formula: C170H140B4N4O6S2
• Molecular Weight: 2442.39 g/mol
• Exact Mass: 2441.06
• IUPAC Name: N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3C(C)(C)c3c(C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3C(C)(C)c3c(C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3C(C)(C)c3c(C)ccc(c31)O2
• InChI: InChI=1S/C47H44BNOS.2C41H32BNO2.C41H32BNOS/c1-45(2,3)29-18-23-39-38(26-29)48-37-22-19-32(28-36(37)47(7,8)43-35(46(4,5)6)21-24-40(50-39)44(43)48)49(30-14-10-9-11-15-30)31-20-25-42-34(27-31)33-16-12-13-17-41(33)51-42;1-25-17-21-36-33(23-25)42-32-20-19-28(24-31(32)41(3,4)38-26(2)18-22-37(44-36)39(38)42)43(27-11-6-5-7-12-27)34-15-10-14-30-29-13-8-9-16-35(29)45-40(30)34;1-25-14-19-37-34(22-25)42-33-18-16-29(24-32(33)41(3,4)39-26(2)15-20-38(45-37)40(39)42)43(27-10-6-5-7-11-27)28-17-21-36-31(23-28)30-12-8-9-13-35(30)44-36;1-25-17-21-35-33(23-25)42-32-20-19-28(24-31(32)41(3,4)38-26(2)18-22-36(44-35)39(38)42)43(27-11-6-5-7-12-27)34-15-10-14-30-29-13-8-9-16-37(29)45-40(30)34/h9-28H,1-8H3;3*5-24H,1-4H3
• InChIKey: ZBZRWMAGFKXWKM-UHFFFAOYSA-N
• XLogP: 38.65
• TPSA: 76.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.39
LogP ≤ 5	38.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The IUPAC name of N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine (CID 162078331) is N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine.

What is the SMILES notation for N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The canonical SMILES for N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3C(C)(C)c3c(C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3C(C)(C)c3c(C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3C(C)(C)c3c(C)ccc(c31)O2.

What is the InChIKey of N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The InChIKey is ZBZRWMAGFKXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BNOS.2C41H32BNO2.C41H32BNOS/c1-45(2,3)29-18-23-39-38(26-29)48-37-22-19-32(28-36(37)47(7,8)43-35(46(4,5)6)21-24-40(50-39)44(43)48)49(30-14-10-9-11-15-30)31-20-25-42-34(27-31)33-16-12-13-17-41(33)51-42;1-25-17-21-36-33(23-25)42-32-20-19-28(24-31(32)41(3,4)38-26(2)18-22-37(44-36)39(38)42)43(27-11-6-5-7-12-27)34-15-10-14-30-29-13-8-9-16-35(29)45-40(30)34;1-25-14-19-37-34(22-25)42-33-18-16-29(24-32(33)41(3,4)39-26(2)15-20-38(45-37)40(39)42)43(27-10-6-5-7-11-27)28-17-21-36-31(23-28)30-12-8-9-13-35(30)44-36;1-25-17-21-35-33(23-25)42-32-20-19-28(24-31(32)41(3,4)38-26(2)18-22-36(44-35)39(38)42)43(27-11-6-5-7-12-27)34-15-10-14-30-29-13-8-9-16-37(29)45-40(30)34/h9-28H,1-8H3;3*5-24H,1-4H3.

What are the key properties of N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine has a molecular weight of 2442.39 g/mol, XLogP of 38.65, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-2-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzofuran-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;N-dibenzothiophen-4-yl-4,12,14,14-tetramethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine;4,12-ditert-butyl-N-dibenzothiophen-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 162078331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).