8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene

C25H17BN2O — CID 176803347

IUPAC8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene
SMILESc1ccc(B2Oc3ccccc3-n3c(nc4ccccc43)-c3ccccc32)cc1
InChIInChI=1S/C25H17BN2O/c1-2-10-18(11-3-1)26-20-13-5-4-12-19(20)25-27-21-14-6-7-15-22(21)28(25)23-16-8-9-17-24(23)29-26/h1-17H
InChIKeyLOSXAWDFBXPVIW-UHFFFAOYSA-N
MW372.24 g/mol
LogP4.19
Rot. Bonds1

About 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene

8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene (PubChem CID 176803347) has the molecular formula C25H17BN2O and a molecular weight of 372.24 g/mol. Its IUPAC name is 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene.

Molecular Properties

Compound Name8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene
PubChem CID176803347
Molecular FormulaC25H17BN2O
Molecular Weight372.24 g/mol
Exact Mass372.14
IUPAC Name8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene
SMILESc1ccc(B2Oc3ccccc3-n3c(nc4ccccc43)-c3ccccc32)cc1
InChIInChI=1S/C25H17BN2O/c1-2-10-18(11-3-1)26-20-13-5-4-12-19(20)25-27-21-14-6-7-15-22(21)28(25)23-16-8-9-17-24(23)29-26/h1-17H
InChIKeyLOSXAWDFBXPVIW-UHFFFAOYSA-N
XLogP4.19
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene with MolForge

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Related Compounds

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CID 129255063
1-phenyl-2-(2-phenylphenyl)benzimidazole
CID 139044287
8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene
CID 118363229
8,8'-spirobi[15,22-diaza-8-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene]
CID 162503288
1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 176879180
2-phenyl-1-[2-[4-[2-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186007
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524
1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169071303
lithium 2-(1-phenylbenzimidazol-2-yl)phenolate
CID 118618865
1-[2-[4-phenyl-6-[2-[2-(2-propan-2-ylphenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(2-propan-2-ylphenyl)benzimidazole
CID 155185803
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
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CID 156670352

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene?
The IUPAC name of 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene (CID 176803347) is 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene.
What is the SMILES notation for 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene?
The canonical SMILES for 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene is c1ccc(B2Oc3ccccc3-n3c(nc4ccccc43)-c3ccccc32)cc1.
What is the InChIKey of 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene?
The InChIKey is LOSXAWDFBXPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BN2O/c1-2-10-18(11-3-1)26-20-13-5-4-12-19(20)25-27-21-14-6-7-15-22(21)28(25)23-16-8-9-17-24(23)29-26/h1-17H.
What are the key properties of 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene?
8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene has a molecular weight of 372.24 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene is sourced from PubChem (CID 176803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).