2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene

C72H50BClN6O2 — CID 165048805

About 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene

2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene (PubChem CID 165048805) has the molecular formula C72H50BClN6O2 and a molecular weight of 1083.53 g/mol. Its IUPAC name is 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
• PubChem CID: 165048805
• Molecular Formula: C72H50BClN6O2
• Molecular Weight: 1083.53 g/mol
• Exact Mass: 1082.42
• IUPAC Name: 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1cc3c(cc12)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc12
• InChI: InChI=1S/C36H24BN3O.C36H26ClN3O/c1-23-19-20-26-27-21-33-29(22-34(27)41-36(26)38-23)37-28-15-8-9-16-30(28)39(24-11-4-2-5-12-24)31-17-10-18-32(35(31)37)40(33)25-13-6-3-7-14-25;1-25-20-22-30-31-24-29(21-23-34(31)41-36(30)38-25)40(28-16-9-4-10-17-28)33-19-11-18-32(35(33)37)39(26-12-5-2-6-13-26)27-14-7-3-8-15-27/h2-22H,1H3;2-24H,1H3/i2*1D3
• InChIKey: PIIVSQLFSHKZSE-RVWRRERJSA-N
• XLogP: 18.25
• TPSA: 65.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.53
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The IUPAC name of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene (CID 165048805) is 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene is [2H]C([2H])([2H])c1ccc2c(n1)oc1cc3c(cc12)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc12.

What is the InChIKey of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The InChIKey is PIIVSQLFSHKZSE-RVWRRERJSA-N. The full InChI is InChI=1S/C36H24BN3O.C36H26ClN3O/c1-23-19-20-26-27-21-33-29(22-34(27)41-36(26)38-23)37-28-15-8-9-16-30(28)39(24-11-4-2-5-12-24)31-17-10-18-32(35(31)37)40(33)25-13-6-3-7-14-25;1-25-20-22-30-31-24-29(21-23-34(31)41-36(30)38-25)40(28-16-9-4-10-17-28)33-19-11-18-32(35(33)37)39(26-12-5-2-6-13-26)27-14-7-3-8-15-27/h2-22H,1H3;2-24H,1H3/i2*1D3.

What are the key properties of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene has a molecular weight of 1083.53 g/mol, XLogP of 18.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 165048805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).