8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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

C47H35BN2O4 — CID 171422559

IUPAC8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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
SMILESCc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1cccc2c1OCCO2
InChIInChI=1S/C47H35BN2O4/c1-30-26-41-45-42(27-30)50(40-15-9-17-44-47(40)54-25-23-52-44)38-21-19-34(32-12-6-3-7-13-32)29-36(38)48(45)35-28-33(31-10-4-2-5-11-31)18-20-37(35)49(41)39-14-8-16-43-46(39)53-24-22-51-43/h2-21,26-29H,22-25H2,1H3
InChIKeyXPXPQITUQORTBO-UHFFFAOYSA-N
MW702.62 g/mol
LogP8.95
Rot. Bonds4

About 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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

8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 (PubChem CID 171422559) has the molecular formula C47H35BN2O4 and a molecular weight of 702.62 g/mol. Its IUPAC name is 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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.

Molecular Properties

Compound Name8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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
PubChem CID171422559
Molecular FormulaC47H35BN2O4
Molecular Weight702.62 g/mol
Exact Mass702.27
IUPAC Name8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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
SMILESCc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1cccc2c1OCCO2
InChIInChI=1S/C47H35BN2O4/c1-30-26-41-45-42(27-30)50(40-15-9-17-44-47(40)54-25-23-52-44)38-21-19-34(32-12-6-3-7-13-32)29-36(38)48(45)35-28-33(31-10-4-2-5-11-31)18-20-37(35)49(41)39-14-8-16-43-46(39)53-24-22-51-43/h2-21,26-29H,22-25H2,1H3
InChIKeyXPXPQITUQORTBO-UHFFFAOYSA-N
XLogP8.95
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.62
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 with MolForge

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Related Compounds

4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-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
CID 171422534
14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-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
CID 171422706
4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
CID 171422672
22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 171049429
12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049416
22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049834
11-methyl-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-8,14-diaza-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
CID 165152756
8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171422648
18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 171049915
11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-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
CID 147174765
14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-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
CID 171422594
14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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
CID 149366469

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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?
The IUPAC name of 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 (CID 171422559) is 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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.
What is the SMILES notation for 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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?
The canonical SMILES for 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 is Cc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1cccc2c1OCCO2.
What is the InChIKey of 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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?
The InChIKey is XPXPQITUQORTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35BN2O4/c1-30-26-41-45-42(27-30)50(40-15-9-17-44-47(40)54-25-23-52-44)38-21-19-34(32-12-6-3-7-13-32)29-36(38)48(45)35-28-33(31-10-4-2-5-11-31)18-20-37(35)49(41)39-14-8-16-43-46(39)53-24-22-51-43/h2-21,26-29H,22-25H2,1H3.
What are the key properties of 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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?
8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 has a molecular weight of 702.62 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-8,14-diaza-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 is sourced from PubChem (CID 171422559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).