22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine

C48H30BN3S — CID 177260267

About 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine

22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine (PubChem CID 177260267) has the molecular formula C48H30BN3S and a molecular weight of 700.72 g/mol. Its IUPAC name is 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine.

Molecular Properties

• Compound Name: 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine
• PubChem CID: 177260267
• Molecular Formula: C48H30BN3S
• Molecular Weight: 700.72 g/mol
• Exact Mass: 700.28
• IUPAC Name: 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine
• SMILES: [2H]c1c([2H])c([2H])c(N2c3c(N(c4ccccc4)c4ccccc4)ccc4c3B(c3c([2H])c([2H])c([2H])c([2H])c32)c2cccc3c5ccc6sc7ccccc7c6c5n-4c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30BN3S/c1-4-15-31(16-5-1)50(32-17-6-2-7-18-32)41-29-28-40-45-48(41)51(33-19-8-3-9-20-33)39-25-12-11-23-37(39)49(45)38-24-14-22-34-35-27-30-43-44(47(35)52(40)46(34)38)36-21-10-13-26-42(36)53-43/h1-30H/i3D,8D,9D,11D,12D,19D,20D,23D,25D
• InChIKey: SWUOARYDYCDNRN-RVJLWFFWSA-N
• XLogP: 11.23
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.72
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine?

The IUPAC name of 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine (CID 177260267) is 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine.

What is the SMILES notation for 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine?

The canonical SMILES for 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine is [2H]c1c([2H])c([2H])c(N2c3c(N(c4ccccc4)c4ccccc4)ccc4c3B(c3c([2H])c([2H])c([2H])c([2H])c32)c2cccc3c5ccc6sc7ccccc7c6c5n-4c23)c([2H])c1[2H].

What is the InChIKey of 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine?

The InChIKey is SWUOARYDYCDNRN-RVJLWFFWSA-N. The full InChI is InChI=1S/C48H30BN3S/c1-4-15-31(16-5-1)50(32-17-6-2-7-18-32)41-29-28-40-45-48(41)51(33-19-8-3-9-20-33)39-25-12-11-23-37(39)49(45)38-24-14-22-34-35-27-30-43-44(47(35)52(40)46(34)38)36-21-10-13-26-42(36)53-43/h1-30H/i3D,8D,9D,11D,12D,19D,20D,23D,25D.

What are the key properties of 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine?

22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine has a molecular weight of 700.72 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine is sourced from PubChem (CID 177260267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).