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

C56H37BN2O4 — CID 144879117

IUPAC5-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
SMILESCc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3cccc5c3oc3ccccc35)cc2O4)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H37BN2O4/c1-34-20-24-36(25-21-34)58(46-14-7-12-42-40-10-3-5-16-48(40)62-55(42)46)38-28-30-44-52(32-38)60-50-18-9-19-51-54(50)57(44)45-31-29-39(33-53(45)61-51)59(37-26-22-35(2)23-27-37)47-15-8-13-43-41-11-4-6-17-49(41)63-56(43)47/h3-33H,1-2H3
InChIKeyFRCCMJZFBGERNQ-UHFFFAOYSA-N
MW812.73 g/mol
LogP13.77
Rot. Bonds6

About 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

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 (PubChem CID 144879117) has the molecular formula C56H37BN2O4 and a molecular weight of 812.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID144879117
Molecular FormulaC56H37BN2O4
Molecular Weight812.73 g/mol
Exact Mass812.28
IUPAC Name5-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
SMILESCc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3cccc5c3oc3ccccc35)cc2O4)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H37BN2O4/c1-34-20-24-36(25-21-34)58(46-14-7-12-42-40-10-3-5-16-48(40)62-55(42)46)38-28-30-44-52(32-38)60-50-18-9-19-51-54(50)57(44)45-31-29-39(33-53(45)61-51)59(37-26-22-35(2)23-27-37)47-15-8-13-43-41-11-4-6-17-49(41)63-56(43)47/h3-33H,1-2H3
InChIKeyFRCCMJZFBGERNQ-UHFFFAOYSA-N
XLogP13.77
TPSA51.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.73
LogP ≤ 513.77
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(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 with MolForge

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Related Compounds

N-dibenzofuran-4-yl-N-phenyl-5,17-di(propan-2-yl)-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-11-amine
CID 159612332
N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-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-11-amine
CID 149226486
N-dibenzofuran-4-yl-5,17-diphenyl-N-(3-trimethylsilylphenyl)-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-11-amine
CID 153317419
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260388
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
N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-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 171728187
N-dibenzofuran-4-yl-4-[4-(N-dibenzofuran-4-ylanilino)phenyl]-8,23-dimethyl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-17-amine;N-dibenzofuran-4-yl-8,23-dimethyl-N-phenyl-4-[4-(N-phenylanilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-17-amine
CID 157184065
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
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
N-[4-(4-methylphenyl)-3-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)dibenzofuran-4-amine
CID 177080725
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
CID 171449103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccc(C)cc3)c3cccc5c3oc3ccccc35)cc2O4)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is FRCCMJZFBGERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37BN2O4/c1-34-20-24-36(25-21-34)58(46-14-7-12-42-40-10-3-5-16-48(40)62-55(42)46)38-28-30-44-52(32-38)60-50-18-9-19-51-54(50)57(44)45-31-29-39(33-53(45)61-51)59(37-26-22-35(2)23-27-37)47-15-8-13-43-41-11-4-6-17-49(41)63-56(43)47/h3-33H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 812.73 g/mol, XLogP of 13.77, 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(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 is sourced from PubChem (CID 144879117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).