5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

C56H37BN2O2S2 — CID 144878790

IUPAC5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
SMILESCc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3ccc5sc6ccccc6c5c3)cc2O4)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C56H37BN2O2S2/c1-34-14-18-36(19-15-34)58(38-24-28-54-44(30-38)42-8-3-5-12-52(42)62-54)40-22-26-46-50(32-40)60-48-10-7-11-49-56(48)57(46)47-27-23-41(33-51(47)61-49)59(37-20-16-35(2)17-21-37)39-25-29-55-45(31-39)43-9-4-6-13-53(43)63-55/h3-33H,1-2H3
InChIKeyAPWULWSKGBYSDK-UHFFFAOYSA-N
MW844.87 g/mol
LogP14.71
Rot. Bonds6

About 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (PubChem CID 144878790) has the molecular formula C56H37BN2O2S2 and a molecular weight of 844.87 g/mol. Its IUPAC name is 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

Compound Name5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
PubChem CID144878790
Molecular FormulaC56H37BN2O2S2
Molecular Weight844.87 g/mol
Exact Mass844.24
IUPAC Name5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
SMILESCc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3ccc5sc6ccccc6c5c3)cc2O4)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C56H37BN2O2S2/c1-34-14-18-36(19-15-34)58(38-24-28-54-44(30-38)42-8-3-5-12-52(42)62-54)40-22-26-46-50(32-40)60-48-10-7-11-49-56(48)57(46)47-27-23-41(33-51(47)61-49)59(37-20-16-35(2)17-21-37)39-25-29-55-45(31-39)43-9-4-6-13-53(43)63-55/h3-33H,1-2H3
InChIKeyAPWULWSKGBYSDK-UHFFFAOYSA-N
XLogP14.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.87
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine with MolForge

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Related Compounds

5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 140856036
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144879117
N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 140855949
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 158320324
7-N-dibenzothiophen-2-yl-2-N-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?
The IUPAC name of 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (CID 144878790) is 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.
What is the SMILES notation for 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?
The canonical SMILES for 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is Cc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3ccc5sc6ccccc6c5c3)cc2O4)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?
The InChIKey is APWULWSKGBYSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37BN2O2S2/c1-34-14-18-36(19-15-34)58(38-24-28-54-44(30-38)42-8-3-5-12-52(42)62-54)40-22-26-46-50(32-40)60-48-10-7-11-49-56(48)57(46)47-27-23-41(33-51(47)61-49)59(37-20-16-35(2)17-21-37)39-25-29-55-45(31-39)43-9-4-6-13-53(43)63-55/h3-33H,1-2H3.
What are the key properties of 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?
5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine has a molecular weight of 844.87 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 144878790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).