ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol

C39H34O4 — CID 145303263

IUPACethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
SMILESCC.Cc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4c3CCC=C4)c3ccccc23)c(O)c1O
InChIInChI=1S/C37H28O4.C2H6/c1-21-34(38)36(40)33(37(41)35(21)39)32-28-17-9-7-15-26(28)31(27-16-8-10-18-29(27)32)30-20-19-23(22-11-3-2-4-12-22)24-13-5-6-14-25(24)30;1-2/h2-5,7-13,15-20,38-41H,6,14H2,1H3;1-2H3
InChIKeyNWSMAMAVOWVTMZ-UHFFFAOYSA-N
MW566.70 g/mol
LogP10.11
Rot. Bonds3

About ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol

ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol (PubChem CID 145303263) has the molecular formula C39H34O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol.

Molecular Properties

Compound Nameethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
PubChem CID145303263
Molecular FormulaC39H34O4
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Nameethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
SMILESCC.Cc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4c3CCC=C4)c3ccccc23)c(O)c1O
InChIInChI=1S/C37H28O4.C2H6/c1-21-34(38)36(40)33(37(41)35(21)39)32-28-17-9-7-15-26(28)31(27-16-8-10-18-29(27)32)30-20-19-23(22-11-3-2-4-12-22)24-13-5-6-14-25(24)30;1-2/h2-5,7-13,15-20,38-41H,6,14H2,1H3;1-2H3
InChIKeyNWSMAMAVOWVTMZ-UHFFFAOYSA-N
XLogP10.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
CID 145303264
9-phenyl-10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracene
CID 145174557
9-phenyl-10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracene
CID 164717350
21-[10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 166019929
10-methyl-9-(4-methylphenyl)-1,2-dihydroanthracene
CID 143123986
9,10-dimethyl-1,2-dihydroanthracene
CID 71409601
21-[10-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),11,15,17,19,21-decaene
CID 167515742
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol
CID 145126470
4,7-diphenyl-1H-indene
CID 14940861
dimethyl-methylidene-[4-[10-(4-phenylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-λ5-phosphane
CID 166895339

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?
The IUPAC name of ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol (CID 145303263) is ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol.
What is the SMILES notation for ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?
The canonical SMILES for ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol is CC.Cc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4c3CCC=C4)c3ccccc23)c(O)c1O.
What is the InChIKey of ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?
The InChIKey is NWSMAMAVOWVTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O4.C2H6/c1-21-34(38)36(40)33(37(41)35(21)39)32-28-17-9-7-15-26(28)31(27-16-8-10-18-29(27)32)30-20-19-23(22-11-3-2-4-12-22)24-13-5-6-14-25(24)30;1-2/h2-5,7-13,15-20,38-41H,6,14H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?
ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol has a molecular weight of 566.70 g/mol, XLogP of 10.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol is sourced from PubChem (CID 145303263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).