18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine

C91H56B2N4OS3 — CID 164932212

IUPAC18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
SMILESc1ccc(C(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C91H56B2N4OS3/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)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(58-28-7-2-8-29-58)59-30-9-3-10-31-59)52-79-87(80)92(71)69-41-16-18-43-73(69)95(79)60-32-11-4-12-33-60/h1-55,86H
InChIKeyVXEJETGFXAGDTG-UHFFFAOYSA-N
MW1339.30 g/mol
LogP21.93
Rot. Bonds9

About 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine

18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine (PubChem CID 164932212) has the molecular formula C91H56B2N4OS3 and a molecular weight of 1339.30 g/mol. Its IUPAC name is 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine.

Molecular Properties

Compound Name18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
PubChem CID164932212
Molecular FormulaC91H56B2N4OS3
Molecular Weight1339.30 g/mol
Exact Mass1338.38
IUPAC Name18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
SMILESc1ccc(C(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C91H56B2N4OS3/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)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(58-28-7-2-8-29-58)59-30-9-3-10-31-59)52-79-87(80)92(71)69-41-16-18-43-73(69)95(79)60-32-11-4-12-33-60/h1-55,86H
InChIKeyVXEJETGFXAGDTG-UHFFFAOYSA-N
XLogP21.93
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.30
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine with MolForge

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Related Compounds

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
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
18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164932340
15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-18-oxa-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932214
15-N-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,25-N,25-N,12-tetraphenyl-22-(2-phenylphenyl)-18-oxa-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932105
25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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-pentadecaene-15,25-diamine
CID 164932393
22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 165009804
15-N,18-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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-pentadecaene-15,25-diamine
CID 164932352
32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine
CID 155654362
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
15-N,25-N-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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-pentadecaene-15,25-diamine
CID 164932488
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-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-pentadecaene-15,25-diamine
CID 162704602

Frequently Asked Questions

What is the IUPAC name of 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?
The IUPAC name of 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine (CID 164932212) is 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(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 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?
The canonical SMILES for 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine is c1ccc(C(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?
The InChIKey is VXEJETGFXAGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56B2N4OS3/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)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(58-28-7-2-8-29-58)59-30-9-3-10-31-59)52-79-87(80)92(71)69-41-16-18-43-73(69)95(79)60-32-11-4-12-33-60/h1-55,86H.
What are the key properties of 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine?
18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(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 18,22-di(dibenzothiophen-4-yl)-15-[dibenzothiophen-4-yl(phenyl)methyl]-N,N,28-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-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine is sourced from PubChem (CID 164932212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).