18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine

C91H58B2N4OS3 — CID 164932313

About 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine

18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine (PubChem CID 164932313) has the molecular formula C91H58B2N4OS3 and a molecular weight of 1341.32 g/mol. Its IUPAC name is 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine.

Molecular Properties

• Compound Name: 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine
• PubChem CID: 164932313
• Molecular Formula: C91H58B2N4OS3
• Molecular Weight: 1341.32 g/mol
• Exact Mass: 1340.40
• IUPAC Name: 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine
• SMILES: C1=CC2=C(CC1)N(c1cccc3c1sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1cccc3c1sc1ccccc13)c1cc(C(c3ccccc3)c3cccc4c3sc3ccccc34)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/C91H58B2N4OS3/c1-5-26-56(27-6-1)86(68-40-23-37-65-62-34-13-20-47-83(62)99-89(65)68)57-50-78-88-82(51-57)98-81-46-19-17-42-70(81)93(88)72-54-71-76(55-77(72)97(78)75-45-25-39-67-64-36-15-22-49-85(64)101-91(67)75)95(60-32-11-4-12-33-60)79-52-61(94(58-28-7-2-8-29-58)59-30-9-3-10-31-59)53-80-87(79)92(71)69-41-16-18-43-73(69)96(80)74-44-24-38-66-63-35-14-21-48-84(63)100-90(66)74/h1-17,19-42,44-55,86H,18,43H2
• InChIKey: HEAXZVWHPKRPRS-UHFFFAOYSA-N
• XLogP: 22.53
• 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	1341.32
LogP ≤ 5	22.53
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 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine?

The IUPAC name of 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine (CID 164932313) is 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine.

What is the SMILES notation for 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine?

The canonical SMILES for 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine is C1=CC2=C(CC1)N(c1cccc3c1sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1cccc3c1sc1ccccc13)c1cc(C(c3ccccc3)c3cccc4c3sc3ccccc34)cc3c1B2c1ccccc1O3.

What is the InChIKey of 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine?

The InChIKey is HEAXZVWHPKRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58B2N4OS3/c1-5-26-56(27-6-1)86(68-40-23-37-65-62-34-13-20-47-83(62)99-89(65)68)57-50-78-88-82(51-57)98-81-46-19-17-42-70(81)93(88)72-54-71-76(55-77(72)97(78)75-45-25-39-67-64-36-15-22-49-85(64)101-91(67)75)95(60-32-11-4-12-33-60)79-52-61(94(58-28-7-2-8-29-58)59-30-9-3-10-31-59)53-80-87(79)92(71)69-41-16-18-43-73(69)96(80)74-44-24-38-66-63-35-14-21-48-84(63)100-90(66)74/h1-17,19-42,44-55,86H,18,43H2.

What are the key properties of 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine?

18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine has a molecular weight of 1341.32 g/mol, XLogP of 22.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,22-triphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29(34),32-tetradecaen-25-amine is sourced from PubChem (CID 164932313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).