11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine

C38H28B2O3 — CID 158699032

IUPAC11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
SMILESCc1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.Cc1ccc(B2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H13BO2.C19H15BO/c1-12-10-17-19-18(11-12)22-16-9-5-3-7-14(16)20(19)13-6-2-4-8-15(13)21-17;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-11H,1H3;2-13H,1H3
InChIKeyIHHMUXCEXJNBRM-UHFFFAOYSA-N
MW554.26 g/mol
LogP5.34
Rot. Bonds1

About 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine

11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine (PubChem CID 158699032) has the molecular formula C38H28B2O3 and a molecular weight of 554.26 g/mol. Its IUPAC name is 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine.

Molecular Properties

Compound Name11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
PubChem CID158699032
Molecular FormulaC38H28B2O3
Molecular Weight554.26 g/mol
Exact Mass554.22
IUPAC Name11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
SMILESCc1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.Cc1ccc(B2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H13BO2.C19H15BO/c1-12-10-17-19-18(11-12)22-16-9-5-3-7-14(16)20(19)13-6-2-4-8-15(13)21-17;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-11H,1H3;2-13H,1H3
InChIKeyIHHMUXCEXJNBRM-UHFFFAOYSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.26
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine with MolForge

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Related Compounds

6,11-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174071869
2-methyl-10-phenylbenzo[b][1,4]benzoxaborinine
CID 177073473
4-tert-butyl-18-[3-(18-tert-butyl-11-methyl-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-nonaen-4-yl)-5-(11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-11-methyl-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-nonaene
CID 164840950
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
9-(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-yl)-3,6-dimethylcarbazole
CID 163727345
4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 174149342
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
11-tert-butyl-6-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174063264
N,N-bis(2,6-dimethylphenyl)-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 156666846
12,18,22,28-tetraoxa-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
15,34-dimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525387

Frequently Asked Questions

What is the IUPAC name of 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine?
The IUPAC name of 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine (CID 158699032) is 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine.
What is the SMILES notation for 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine?
The canonical SMILES for 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine is Cc1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.Cc1ccc(B2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine?
The InChIKey is IHHMUXCEXJNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BO2.C19H15BO/c1-12-10-17-19-18(11-12)22-16-9-5-3-7-14(16)20(19)13-6-2-4-8-15(13)21-17;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-11H,1H3;2-13H,1H3.
What are the key properties of 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine?
11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine has a molecular weight of 554.26 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-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-nonaene;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine is sourced from PubChem (CID 158699032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).