2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol

C24H15BN4O4 — CID 164729227

IUPAC2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol
SMILESOc1ccccc1-n1cc2c(n1)B1c3nn(-c4ccccc4O)cc3Oc3cccc(c31)O2
InChIInChI=1S/C24H15BN4O4/c30-16-8-3-1-6-14(16)28-12-20-23(26-28)25-22-18(32-20)10-5-11-19(22)33-21-13-29(27-24(21)25)15-7-2-4-9-17(15)31/h1-13,30-31H
InChIKeyNEBWHAWIMYTKPZ-UHFFFAOYSA-N
MW434.22 g/mol
LogP2.20
Rot. Bonds2

About 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol

2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol (PubChem CID 164729227) has the molecular formula C24H15BN4O4 and a molecular weight of 434.22 g/mol. Its IUPAC name is 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol.

Molecular Properties

Compound Name2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol
PubChem CID164729227
Molecular FormulaC24H15BN4O4
Molecular Weight434.22 g/mol
Exact Mass434.12
IUPAC Name2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol
SMILESOc1ccccc1-n1cc2c(n1)B1c3nn(-c4ccccc4O)cc3Oc3cccc(c31)O2
InChIInChI=1S/C24H15BN4O4/c30-16-8-3-1-6-14(16)28-12-20-23(26-28)25-22-18(32-20)10-5-11-19(22)33-21-13-29(27-24(21)25)15-7-2-4-9-17(15)31/h1-13,30-31H
InChIKeyNEBWHAWIMYTKPZ-UHFFFAOYSA-N
XLogP2.20
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol with MolForge

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Related Compounds

5,15-diphenyl-7,13-dioxa-3,5,15,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
CID 156627468
19-fluoro-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-3-ol
CID 153294551
8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 145373626
2-(3-amino-4-chloropyrazol-1-yl)phenol
CID 112711611
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 163660838
2-[3-amino-4-(2-aminoethyl)pyrazol-1-yl]phenol
CID 83888216
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
22-butyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171591053
2-(3,5-dimethylpyrazol-1-yl)phenol
CID 761553
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

Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol?
The IUPAC name of 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol (CID 164729227) is 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol.
What is the SMILES notation for 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol?
The canonical SMILES for 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol is Oc1ccccc1-n1cc2c(n1)B1c3nn(-c4ccccc4O)cc3Oc3cccc(c31)O2.
What is the InChIKey of 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol?
The InChIKey is NEBWHAWIMYTKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BN4O4/c30-16-8-3-1-6-14(16)28-12-20-23(26-28)25-22-18(32-20)10-5-11-19(22)33-21-13-29(27-24(21)25)15-7-2-4-9-17(15)31/h1-13,30-31H.
What are the key properties of 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol?
2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol has a molecular weight of 434.22 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(2-hydroxyphenyl)-7,13-dioxa-3,4,16,17-tetraza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2,5,8(19),9,11,14,17-heptaen-4-yl]phenol is sourced from PubChem (CID 164729227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).