N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C132H88B4N6O4 — CID 162039607

About N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 162039607) has the molecular formula C132H88B4N6O4 and a molecular weight of 1893.61 g/mol. Its IUPAC name is N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 162039607
• Molecular Formula: C132H88B4N6O4
• Molecular Weight: 1893.61 g/mol
• Exact Mass: 1892.90
• IUPAC Name: N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2O3)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccccc2N2c3ccccc3B3c4ccccc4Oc4cccc2c43)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2O3)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C36H23BN2O.C36H25BN2O.2C30H20BNO/c1-2-12-24(13-3-1)38-32-20-10-6-16-28(32)37-29-17-7-11-21-34(29)40-35-23-25(22-33(38)36(35)37)39-30-18-8-4-14-26(30)27-15-5-9-19-31(27)39;1-4-14-26(15-5-1)38(27-16-6-2-7-17-27)29-24-33-36-35(25-29)40-34-23-13-11-21-31(34)37(36)30-20-10-12-22-32(30)39(33)28-18-8-3-9-19-28;1-3-11-21(12-4-1)22-19-27-30-29(20-22)33-28-18-10-8-16-25(28)31(30)24-15-7-9-17-26(24)32(27)23-13-5-2-6-14-23;1-2-11-21(12-3-1)22-13-4-7-16-25(22)32-26-17-8-5-14-23(26)31-24-15-6-9-19-28(24)33-29-20-10-18-27(32)30(29)31/h1-23H;1-25H;2*1-20H/i4D,5D,8D,9D,14D,15D,18D,19D;1D,2D,4D,5D,6D,7D,14D,15D,16D,17D;1D,3D,4D,11D,12D;1D,2D,3D,11D,12D
• InChIKey: YXCHFQFOJJKZDX-AIZPYHRCSA-N
• XLogP: 26.27
• TPSA: 58.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1893.61
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 162039607) is N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2O3)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccccc2N2c3ccccc3B3c4ccccc4Oc4cccc2c43)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2O3)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1O2.

What is the InChIKey of N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is YXCHFQFOJJKZDX-AIZPYHRCSA-N. The full InChI is InChI=1S/C36H23BN2O.C36H25BN2O.2C30H20BNO/c1-2-12-24(13-3-1)38-32-20-10-6-16-28(32)37-29-17-7-11-21-34(29)40-35-23-25(22-33(38)36(35)37)39-30-18-8-4-14-26(30)27-15-5-9-19-31(27)39;1-4-14-26(15-5-1)38(27-16-6-2-7-17-27)29-24-33-36-35(25-29)40-34-23-13-11-21-31(34)37(36)30-20-10-12-22-32(30)39(33)28-18-8-3-9-19-28;1-3-11-21(12-4-1)22-19-27-30-29(20-22)33-28-18-10-8-16-25(28)31(30)24-15-7-9-17-26(24)32(27)23-13-5-2-6-14-23;1-2-11-21(12-3-1)22-13-4-7-16-25(22)32-26-17-8-5-14-23(26)31-24-15-6-9-19-28(24)33-29-20-10-18-27(32)30(29)31/h1-23H;1-25H;2*1-20H/i4D,5D,8D,9D,14D,15D,18D,19D;1D,2D,4D,5D,6D,7D,14D,15D,16D,17D;1D,3D,4D,11D,12D;1D,2D,3D,11D,12D.

What are the key properties of N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1893.61 g/mol, XLogP of 26.27, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2,3,4,5,6-pentadeuteriophenyl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162039607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).