N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

C182H129B4N9O6S — CID 161195420

About N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 161195420) has the molecular formula C182H129B4N9O6S and a molecular weight of 2613.41 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• PubChem CID: 161195420
• Molecular Formula: C182H129B4N9O6S
• Molecular Weight: 2613.41 g/mol
• Exact Mass: 2612.02
• IUPAC Name: N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• SMILES: Cc1ccc(N(c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccccc2N4c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2ccc3c(c2)oc2ccccc23)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2cccc3c2sc2ccccc23)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C50H36BN3O.2C44H31BN2O2.C44H31BN2OS/c1-33-24-27-37(28-25-33)52(45-23-13-19-40-39-18-9-11-21-43(39)53(50(40)45)35-14-5-3-6-15-35)38-29-30-42-47(32-38)55-46-31-26-34(2)49-48(46)51(42)41-20-10-12-22-44(41)54(49)36-16-7-4-8-17-36;1-28-16-19-31(20-17-28)46(32-21-23-35-34-12-6-9-15-39(34)48-41(35)26-32)33-22-24-37-42(27-33)49-40-25-18-29(2)44-43(40)45(37)36-13-7-8-14-38(36)47(44)30-10-4-3-5-11-30;1-28-16-19-31(20-17-28)46(32-22-25-41-35(26-32)34-12-6-9-15-40(34)48-41)33-21-23-37-42(27-33)49-44-29(2)18-24-39-43(44)45(37)36-13-7-8-14-38(36)47(39)30-10-4-3-5-11-30;1-28-19-22-31(23-20-28)46(38-17-10-14-34-33-13-6-9-18-41(33)49-44(34)38)32-24-25-36-40(27-32)48-39-26-21-29(2)43-42(39)45(36)35-15-7-8-16-37(35)47(43)30-11-4-3-5-12-30/h3-32H,1-2H3;3*3-27H,1-2H3
• InChIKey: UUGVNZCXZZLZQF-UHFFFAOYSA-N
• XLogP: 41.98
• TPSA: 94.05 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2613.41
LogP ≤ 5	41.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 161195420) is N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is Cc1ccc(N(c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccccc2N4c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2ccc3c(c2)oc2ccccc23)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2cccc3c2sc2ccccc23)cc1.Cc1ccc(N(c2ccc3c(c2)Oc2ccc(C)c4c2B3c2ccccc2N4c2ccccc2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is UUGVNZCXZZLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36BN3O.2C44H31BN2O2.C44H31BN2OS/c1-33-24-27-37(28-25-33)52(45-23-13-19-40-39-18-9-11-21-43(39)53(50(40)45)35-14-5-3-6-15-35)38-29-30-42-47(32-38)55-46-31-26-34(2)49-48(46)51(42)41-20-10-12-22-44(41)54(49)36-16-7-4-8-17-36;1-28-16-19-31(20-17-28)46(32-21-23-35-34-12-6-9-15-39(34)48-41(35)26-32)33-22-24-37-42(27-33)49-40-25-18-29(2)44-43(40)45(37)36-13-7-8-14-38(36)47(44)30-10-4-3-5-11-30;1-28-16-19-31(20-17-28)46(32-22-25-41-35(26-32)34-12-6-9-15-40(34)48-41)33-21-23-37-42(27-33)49-44-29(2)18-24-39-43(44)45(37)36-13-7-8-14-38(36)47(39)30-10-4-3-5-11-30;1-28-19-22-31(23-20-28)46(38-17-10-14-34-33-13-6-9-18-41(33)49-44(34)38)32-24-25-36-40(27-32)48-39-26-21-29(2)43-42(39)45(36)35-15-7-8-16-37(35)47(43)30-11-4-3-5-12-30/h3-32H,1-2H3;3*3-27H,1-2H3.

What are the key properties of N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 2613.41 g/mol, XLogP of 41.98, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-2-yl-10-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-dibenzofuran-3-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N-dibenzothiophen-4-yl-12-methyl-N-(4-methylphenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;12-methyl-N-(4-methylphenyl)-14-phenyl-N-(9-phenylcarbazol-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 161195420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).