6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium

C42H36NO2+ — CID 163813039

IUPAC6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium
SMILESC1=CCCC(c2cccc(-c3ccc4c(c3)OC3=C(CCC(C5=CC=CC[NH2+]5)=C3)C43C4=C(CCC=C4)Oc4ccccc43)c2)=C1
InChIInChI=1S/C42H35NO2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)45-41-27-32(37-17-8-9-24-43-37)21-23-36(41)42(35)33-15-4-6-18-38(33)44-39-19-7-5-16-34(39)42/h1-2,4-6,8-11,13-18,20,22,25-27,43H,3,7,12,19,21,23-24H2/p+1
InChIKeyNOYAEXAVESNJDN-UHFFFAOYSA-O
MW586.76 g/mol
LogP8.75
Rot. Bonds3

About 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium

6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium (PubChem CID 163813039) has the molecular formula C42H36NO2+ and a molecular weight of 586.76 g/mol. Its IUPAC name is 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium.

Molecular Properties

Compound Name6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium
PubChem CID163813039
Molecular FormulaC42H36NO2+
Molecular Weight586.76 g/mol
Exact Mass586.27
IUPAC Name6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium
SMILESC1=CCCC(c2cccc(-c3ccc4c(c3)OC3=C(CCC(C5=CC=CC[NH2+]5)=C3)C43C4=C(CCC=C4)Oc4ccccc43)c2)=C1
InChIInChI=1S/C42H35NO2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)45-41-27-32(37-17-8-9-24-43-37)21-23-36(41)42(35)33-15-4-6-18-38(33)44-39-19-7-5-16-34(39)42/h1-2,4-6,8-11,13-18,20,22,25-27,43H,3,7,12,19,21,23-24H2/p+1
InChIKeyNOYAEXAVESNJDN-UHFFFAOYSA-O
XLogP8.75
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium with MolForge

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Related Compounds

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754
7'-phenylspiro[3,4-dihydroxanthene-9,9'-fluorene]-2'-amine
CID 146215867
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
7-dibenzofuran-3-ylspiro[3,4-dihydrofluorene-9,9'-3,4-dihydroxanthene]
CID 163961463
2,4-diphenyl-6-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389233
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163804992
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine
CID 130379321
5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine
CID 135159194
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine
CID 155443152

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium?
The IUPAC name of 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium (CID 163813039) is 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium.
What is the SMILES notation for 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium?
The canonical SMILES for 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium is C1=CCCC(c2cccc(-c3ccc4c(c3)OC3=C(CCC(C5=CC=CC[NH2+]5)=C3)C43C4=C(CCC=C4)Oc4ccccc43)c2)=C1.
What is the InChIKey of 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium?
The InChIKey is NOYAEXAVESNJDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H35NO2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)45-41-27-32(37-17-8-9-24-43-37)21-23-36(41)42(35)33-15-4-6-18-38(33)44-39-19-7-5-16-34(39)42/h1-2,4-6,8-11,13-18,20,22,25-27,43H,3,7,12,19,21,23-24H2/p+1.
What are the key properties of 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium?
6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium has a molecular weight of 586.76 g/mol, XLogP of 8.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-cyclohexa-1,3-dien-1-ylphenyl)spiro[1,2-dihydroxanthene-9,9'-3,4-dihydroxanthene]-3-yl]-1,2-dihydropyridin-1-ium is sourced from PubChem (CID 163813039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).