17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene

C34H22BN2O4+ — CID 176802364

IUPAC17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene
SMILESCc1ccc2c(oc3ccccc32)c1-n1c(C)[n+](C)c2c3c4c(cc21)Oc1cccc2c1B4c1c(cccc1O3)O2
InChIInChI=1S/C34H22BN2O4/c1-17-14-15-20-19-8-4-5-9-22(19)40-33(20)31(17)37-18(2)36(3)32-21(37)16-27-30-34(32)41-26-13-7-11-24-29(26)35(30)28-23(38-24)10-6-12-25(28)39-27/h4-16H,1-3H3/q+1
InChIKeyHCFGUAMVTWHDEL-UHFFFAOYSA-N
MW533.37 g/mol
LogP5.80
Rot. Bonds1

About 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene

17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene (PubChem CID 176802364) has the molecular formula C34H22BN2O4+ and a molecular weight of 533.37 g/mol. Its IUPAC name is 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene.

Molecular Properties

Compound Name17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene
PubChem CID176802364
Molecular FormulaC34H22BN2O4+
Molecular Weight533.37 g/mol
Exact Mass533.17
IUPAC Name17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene
SMILESCc1ccc2c(oc3ccccc32)c1-n1c(C)[n+](C)c2c3c4c(cc21)Oc1cccc2c1B4c1c(cccc1O3)O2
InChIInChI=1S/C34H22BN2O4/c1-17-14-15-20-19-8-4-5-9-22(19)40-33(20)31(17)37-18(2)36(3)32-21(37)16-27-30-34(32)41-26-13-7-11-24-29(26)35(30)28-23(38-24)10-6-12-25(28)39-27/h4-16H,1-3H3/q+1
InChIKeyHCFGUAMVTWHDEL-UHFFFAOYSA-N
XLogP5.80
TPSA49.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene with MolForge

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Related Compounds

4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 176802320
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
11-dibenzofuran-4-yl-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
CID 140684270
6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene
CID 168813380
4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-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 145373572
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-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-nonaene-5,17-diamine
CID 144879117
5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole
CID 158422664
26-methyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 164770870
CID 140884078
CID 140884078
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423

Frequently Asked Questions

What is the IUPAC name of 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene?
The IUPAC name of 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene (CID 176802364) is 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene.
What is the SMILES notation for 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene?
The canonical SMILES for 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene is Cc1ccc2c(oc3ccccc32)c1-n1c(C)[n+](C)c2c3c4c(cc21)Oc1cccc2c1B4c1c(cccc1O3)O2.
What is the InChIKey of 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene?
The InChIKey is HCFGUAMVTWHDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BN2O4/c1-17-14-15-20-19-8-4-5-9-22(19)40-33(20)31(17)37-18(2)36(3)32-21(37)16-27-30-34(32)41-26-13-7-11-24-29(26)35(30)28-23(38-24)10-6-12-25(28)39-27/h4-16H,1-3H3/q+1.
What are the key properties of 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene?
17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene has a molecular weight of 533.37 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dimethyl-19-(3-methyldibenzofuran-4-yl)-8,14,25-trioxa-19-aza-17-azonia-1-boraheptacyclo[11.10.1.13,22.02,7.09,24.015,23.016,20]pentacosa-2(7),3,5,9(24),10,12,15,17,20,22-decaene is sourced from PubChem (CID 176802364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).