15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine

C91H56B2N4OS3 — CID 164932282

About 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine

15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine (PubChem CID 164932282) has the molecular formula C91H56B2N4OS3 and a molecular weight of 1339.30 g/mol. Its IUPAC name is 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine.

Molecular Properties

• Compound Name: 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
• PubChem CID: 164932282
• Molecular Formula: C91H56B2N4OS3
• Molecular Weight: 1339.30 g/mol
• Exact Mass: 1338.38
• IUPAC Name: 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
• SMILES: c1ccc(C(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3cccc4c3sc3ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C91H56B2N4OS3/c1-5-26-56(27-6-1)86(57-28-7-2-8-29-57)58-50-78-88-82(51-58)98-81-46-19-17-41-69(81)93(88)71-54-70-76(55-77(71)96(78)74-44-24-38-66-63-35-14-21-48-84(63)100-90(66)74)97(75-45-25-39-67-64-36-15-22-49-85(64)101-91(67)75)80-53-61(94(59-30-9-3-10-31-59)60-32-11-4-12-33-60)52-79-87(80)92(70)68-40-16-18-42-72(68)95(79)73-43-23-37-65-62-34-13-20-47-83(62)99-89(65)73/h1-55,86H
• InChIKey: RLJHVXWFJBIPEQ-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 22.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.30
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The IUPAC name of 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine (CID 164932282) is 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine.

What is the SMILES notation for 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The canonical SMILES for 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine is c1ccc(C(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3cccc4c3sc3ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The InChIKey is RLJHVXWFJBIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56B2N4OS3/c1-5-26-56(27-6-1)86(57-28-7-2-8-29-57)58-50-78-88-82(51-58)98-81-46-19-17-41-69(81)93(88)71-54-70-76(55-77(71)96(78)74-44-24-38-66-63-35-14-21-48-84(63)100-90(66)74)97(75-45-25-39-67-64-36-15-22-49-85(64)101-91(67)75)80-53-61(94(59-30-9-3-10-31-59)60-32-11-4-12-33-60)52-79-87(80)92(70)68-40-16-18-42-72(68)95(79)73-43-23-37-65-62-34-13-20-47-83(62)99-89(65)73/h1-55,86H.

What are the key properties of 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?

15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine has a molecular weight of 1339.30 g/mol, XLogP of 21.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine is sourced from PubChem (CID 164932282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).