7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C29H25O3+ — CID 27017806

IUPAC7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C29H25O3/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3/q+1
InChIKeyUNSMXLMLCKMNFY-UHFFFAOYSA-N
MW421.52 g/mol
LogP6.78
Rot. Bonds3

About 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 27017806) has the molecular formula C29H25O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID27017806
Molecular FormulaC29H25O3+
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C29H25O3/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3/q+1
InChIKeyUNSMXLMLCKMNFY-UHFFFAOYSA-N
XLogP6.78
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
CID 43833401
7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
CID 44889744
3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
CID 10508037
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427
7-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54106372
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 72698189
7-methoxy-4-(4-methoxyphenyl)-3-phenylsulfanyl-1,2-dihydronaphthalene
CID 11689312
(7-methoxy-4,5-dihydrobenzo[g][2]benzofuran-1-yl)-phenylmethanone
CID 102169217
1,4-bis(3,5-dimethoxyphenyl)-2,3,5,6-tetraphenylbenzene
CID 102293642
7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
CID 44888076
5-(4-methoxyphenyl)-4,7-diphenyl-2,3-dihydro-1H-indene
CID 53473730
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297

Frequently Asked Questions

What is the IUPAC name of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 27017806) is 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is COc1ccc2c(c1)CCc1c-2[o+]c2c(c1-c1ccccc1)CCc1cc(OC)ccc1-2.
What is the InChIKey of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is UNSMXLMLCKMNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25O3/c1-30-21-10-14-23-19(16-21)8-12-25-27(18-6-4-3-5-7-18)26-13-9-20-17-22(31-2)11-15-24(20)29(26)32-28(23)25/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3/q+1.
What are the key properties of 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene has a molecular weight of 421.52 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 27017806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).