17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene

C28H17BO2 — CID 140863439

IUPAC17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene
SMILESc1ccc(B2c3oc4ccccc4c3-c3ccccc3-c3c2oc2ccccc32)cc1
InChIInChI=1S/C28H17BO2/c1-2-10-18(11-3-1)29-27-25(21-14-6-8-16-23(21)30-27)19-12-4-5-13-20(19)26-22-15-7-9-17-24(22)31-28(26)29/h1-17H
InChIKeyOPZVEHAHLJNKMG-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.34
Rot. Bonds1

About 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene

17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene (PubChem CID 140863439) has the molecular formula C28H17BO2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene.

Molecular Properties

Compound Name17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene
PubChem CID140863439
Molecular FormulaC28H17BO2
Molecular Weight396.25 g/mol
Exact Mass396.13
IUPAC Name17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene
SMILESc1ccc(B2c3oc4ccccc4c3-c3ccccc3-c3c2oc2ccccc32)cc1
InChIInChI=1S/C28H17BO2/c1-2-10-18(11-3-1)29-27-25(21-14-6-8-16-23(21)30-27)19-12-4-5-13-20(19)26-22-15-7-9-17-24(22)31-28(26)29/h1-17H
InChIKeyOPZVEHAHLJNKMG-UHFFFAOYSA-N
XLogP5.34
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene with MolForge

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Related Compounds

17,17-diphenyl-15,19-dioxa-17-silahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene
CID 140863388
2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795755
5-phenylbenzo[b][1]benzoborole
CID 11424968
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
9-[4-(23-oxa-8-borahexacyclo[13.11.0.02,7.09,14.016,24.017,22]hexacosa-1(15),2,4,6,9,11,13,16(24),17,19,21,25-dodecaen-8-yl)phenyl]carbazole
CID 140863404
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
CID 59413465
CID 59413465
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
1-(2-phenyl-1-benzofuran-3-yl)-3-(2-phenylphenyl)-2-benzofuran
CID 156552693
3-phenyl-2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 155334783
8,8-diphenyl-22-oxa-8-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 140863420

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene?
The IUPAC name of 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene (CID 140863439) is 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene.
What is the SMILES notation for 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene?
The canonical SMILES for 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene is c1ccc(B2c3oc4ccccc4c3-c3ccccc3-c3c2oc2ccccc32)cc1.
What is the InChIKey of 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene?
The InChIKey is OPZVEHAHLJNKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BO2/c1-2-10-18(11-3-1)29-27-25(21-14-6-8-16-23(21)30-27)19-12-4-5-13-20(19)26-22-15-7-9-17-24(22)31-28(26)29/h1-17H.
What are the key properties of 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene?
17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene has a molecular weight of 396.25 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-15,19-dioxa-17-borahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene is sourced from PubChem (CID 140863439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).