5-iodo-10-phenylbenzo[b][1,4]benzazaborinine

C18H13BIN — CID 174032462

IUPAC5-iodo-10-phenylbenzo[b][1,4]benzazaborinine
SMILESIN1c2ccccc2B(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H13BIN/c20-21-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13H
InChIKeyHRXAUEXHHXUBCM-UHFFFAOYSA-N
MW381.03 g/mol
LogP3.00
Rot. Bonds1

About 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine

5-iodo-10-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 174032462) has the molecular formula C18H13BIN and a molecular weight of 381.03 g/mol. Its IUPAC name is 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name5-iodo-10-phenylbenzo[b][1,4]benzazaborinine
PubChem CID174032462
Molecular FormulaC18H13BIN
Molecular Weight381.03 g/mol
Exact Mass381.02
IUPAC Name5-iodo-10-phenylbenzo[b][1,4]benzazaborinine
SMILESIN1c2ccccc2B(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H13BIN/c20-21-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13H
InChIKeyHRXAUEXHHXUBCM-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.03
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-phenylbenzo[b][1]benzoborole
CID 11424968
10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
CID 158414662
5',10-diphenylspiro[acridine-9,10'-benzo[b][1]benzoborinine]
CID 153311869
2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771901
5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine
CID 166004139
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
CID 161156764
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
CID 162263168
5',8-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 155605562
8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
CID 155605491
14,33-diphenyl-7,26-diaza-14,33-diboradodecacyclo[18.18.2.11,21.12,6.17,15.126,34.08,13.027,32.019,43.020,44.025,42.038,41]tetratetraconta-2(44),3,5,8,10,12,15(43),16,18,21(42),22,24,27,29,31,34(41),35,37-octadecaene
CID 169132347
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372

Frequently Asked Questions

What is the IUPAC name of 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine (CID 174032462) is 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine is IN1c2ccccc2B(c2ccccc2)c2ccccc21.
What is the InChIKey of 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine?
The InChIKey is HRXAUEXHHXUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BIN/c20-21-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13H.
What are the key properties of 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine?
5-iodo-10-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 381.03 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-10-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 174032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).