11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

C102H66B3N3O2S — CID 167592741

About 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (PubChem CID 167592741) has the molecular formula C102H66B3N3O2S and a molecular weight of 1463.37 g/mol. Its IUPAC name is 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• PubChem CID: 167592741
• Molecular Formula: C102H66B3N3O2S
• Molecular Weight: 1463.37 g/mol
• Exact Mass: 1462.72
• IUPAC Name: 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)-c2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3cc2-4)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)Oc2cccc4c2B3c2c([2H])c([2H])c([2H])c([2H])c2-4)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C36H24BNO.C36H22BNS.C30H20BNO/c1-4-12-25(13-5-1)26-22-31-30-24-29(38(27-14-6-2-7-15-27)28-16-8-3-9-17-28)20-21-32(30)37-33-18-10-11-19-34(33)39-35(23-26)36(31)37;1-3-10-23(11-4-1)24-18-19-30-35(20-24)39-34-17-9-15-27-28-22-33-29(21-31(28)37(30)36(27)34)26-14-7-8-16-32(26)38(33)25-12-5-2-6-13-25;1-3-10-21(11-4-1)32(22-12-5-2-6-13-22)23-18-19-27-29(20-23)33-28-17-9-15-25-24-14-7-8-16-26(24)31(27)30(25)28/h1-24H;1-22H;1-20H/i1D,4D,5D,10D,11D,12D,13D,18D,19D;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D;1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,16D
• InChIKey: IQIJEUYYDKRINV-QNXUVXSJSA-N
• XLogP: 20.60
• TPSA: 29.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.37
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The IUPAC name of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (CID 167592741) is 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

What is the SMILES notation for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The canonical SMILES for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)-c2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3cc2-4)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)Oc2cccc4c2B3c2c([2H])c([2H])c([2H])c([2H])c2-4)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The InChIKey is IQIJEUYYDKRINV-QNXUVXSJSA-N. The full InChI is InChI=1S/C36H24BNO.C36H22BNS.C30H20BNO/c1-4-12-25(13-5-1)26-22-31-30-24-29(38(27-14-6-2-7-15-27)28-16-8-3-9-17-28)20-21-32(30)37-33-18-10-11-19-34(33)39-35(23-26)36(31)37;1-3-10-23(11-4-1)24-18-19-30-35(20-24)39-34-17-9-15-27-28-22-33-29(21-31(28)37(30)36(27)34)26-14-7-8-16-32(26)38(33)25-12-5-2-6-13-25;1-3-10-21(11-4-1)32(22-12-5-2-6-13-22)23-18-19-27-29(20-23)33-28-17-9-15-25-24-14-7-8-16-26(24)31(27)30(25)28/h1-24H;1-22H;1-20H/i1D,4D,5D,10D,11D,12D,13D,18D,19D;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D;1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,16D.

What are the key properties of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine has a molecular weight of 1463.37 g/mol, XLogP of 20.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is sourced from PubChem (CID 167592741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).