anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene

C73H68O12 — CID 162085625

IUPACanthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene
SMILESCC.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.Oc1ccc(C(c2ccccc2)c2ccc(O)c(O)c2)cc1O.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C19H16O4.2C14H14O4.C14H10.C10H8.C2H6/c20-15-8-6-13(10-17(15)22)19(12-4-2-1-3-5-12)14-7-9-16(21)18(23)11-14;2*1-8(11-4-2-9(15)6-13(11)17)12-5-3-10(16)7-14(12)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-11,19-23H;2*2-8,15-18H,1H3;1-10H;1-8H;1-2H3
InChIKeyZCXOBMUDROHZIB-UHFFFAOYSA-N
MW1137.33 g/mol
LogP16.87
Rot. Bonds7

About anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene

anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene (PubChem CID 162085625) has the molecular formula C73H68O12 and a molecular weight of 1137.33 g/mol. Its IUPAC name is anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene.

Molecular Properties

Compound Nameanthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene
PubChem CID162085625
Molecular FormulaC73H68O12
Molecular Weight1137.33 g/mol
Exact Mass1136.47
IUPAC Nameanthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene
SMILESCC.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.Oc1ccc(C(c2ccccc2)c2ccc(O)c(O)c2)cc1O.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C19H16O4.2C14H14O4.C14H10.C10H8.C2H6/c20-15-8-6-13(10-17(15)22)19(12-4-2-1-3-5-12)14-7-9-16(21)18(23)11-14;2*1-8(11-4-2-9(15)6-13(11)17)12-5-3-10(16)7-14(12)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-11,19-23H;2*2-8,15-18H,1H3;1-10H;1-8H;1-2H3
InChIKeyZCXOBMUDROHZIB-UHFFFAOYSA-N
XLogP16.87
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.33
LogP ≤ 516.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene with MolForge

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Related Compounds

4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[(1R)-1-phenylethyl]benzene-1,3-diol
CID 139072584
4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol
CID 134202922
4-[1-[3-[1-(2,4-dihydroxyphenyl)ethyl]phenyl]ethyl]benzene-1,3-diol
CID 148624856
2-[(2,5-dihydroxyphenyl)-phenylmethyl]benzene-1,4-diol
CID 23019022
2-(dinaphthalen-2-ylmethyl)naphthalene;ethane;naphthalene;bis(2-(1-naphthalen-2-ylethyl)naphthalene)
CID 158656966
4-[chloro(phenyl)methyl]benzene-1,3-diol
CID 66729340
ethane;naphthalen-2-ol
CID 91107047
4-[(4-methoxyphenyl)-phenylmethyl]-2-methylphenol
CID 10804464
2,6-bis[(2-hydroxy-5-propan-2-ylphenyl)-phenylmethyl]-4-propan-2-ylphenol
CID 23156082
2-hydroxy-5-[(4-hydroxyphenyl)-phenylmethyl]benzaldehyde
CID 88594631
2-tert-butyl-4-(1-phenylethyl)phenol
CID 23036863

Frequently Asked Questions

What is the IUPAC name of anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene?
The IUPAC name of anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene (CID 162085625) is anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene.
What is the SMILES notation for anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene?
The canonical SMILES for anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene is CC.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.CC(c1ccc(O)cc1O)c1ccc(O)cc1O.Oc1ccc(C(c2ccccc2)c2ccc(O)c(O)c2)cc1O.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene?
The InChIKey is ZCXOBMUDROHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4.2C14H14O4.C14H10.C10H8.C2H6/c20-15-8-6-13(10-17(15)22)19(12-4-2-1-3-5-12)14-7-9-16(21)18(23)11-14;2*1-8(11-4-2-9(15)6-13(11)17)12-5-3-10(16)7-14(12)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2/h1-11,19-23H;2*2-8,15-18H,1H3;1-10H;1-8H;1-2H3.
What are the key properties of anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene?
anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene has a molecular weight of 1137.33 g/mol, XLogP of 16.87, 7 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene is sourced from PubChem (CID 162085625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).