3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol

C48H36O3 — CID 145126470

IUPAC3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol
SMILESCc1c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6c(c5c4-c4ccccc4)C=CC=CC6)cc3)c3ccccc23)c(C)c(O)c1O
InChIInChI=1S/C48H36O3/c1-28-29(2)47(49)48(50)30(3)42(28)45-37-18-12-10-16-35(37)43(36-17-11-13-19-38(36)45)33-24-22-31(23-25-33)34-26-27-41-46(44(34)32-14-6-4-7-15-32)39-20-8-5-9-21-40(39)51-41/h4-20,22-27,49-50H,21H2,1-3H3
InChIKeyLMXZCJJJKIBSIE-UHFFFAOYSA-N
MW660.81 g/mol
LogP12.87
Rot. Bonds4

About 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol

3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol (PubChem CID 145126470) has the molecular formula C48H36O3 and a molecular weight of 660.81 g/mol. Its IUPAC name is 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol
PubChem CID145126470
Molecular FormulaC48H36O3
Molecular Weight660.81 g/mol
Exact Mass660.27
IUPAC Name3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol
SMILESCc1c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6c(c5c4-c4ccccc4)C=CC=CC6)cc3)c3ccccc23)c(C)c(O)c1O
InChIInChI=1S/C48H36O3/c1-28-29(2)47(49)48(50)30(3)42(28)45-37-18-12-10-16-35(37)43(36-17-11-13-19-38(36)45)33-24-22-31(23-25-33)34-26-27-41-46(44(34)32-14-6-4-7-15-32)39-20-8-5-9-21-40(39)51-41/h4-20,22-27,49-50H,21H2,1-3H3
InChIKeyLMXZCJJJKIBSIE-UHFFFAOYSA-N
XLogP12.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 512.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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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
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
CID 145303263
9-(2,3,4,5,6-pentamethylphenyl)-10-[4-[10-(2,3,4,5,6-pentamethylphenyl)anthracen-9-yl]phenyl]anthracene
CID 21043379
6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 159454019
2-[10-(5-dibenzofuran-1-ylnaphthalen-1-yl)anthracen-9-yl]-3,5,6-trimethylbenzene-1,4-diol
CID 145126487
2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
1-[1,2,3,4,5,6,7,8-octamethyl-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347121
5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
CID 165170010
9-phenyl-10-[10-[4-(2-phenylphenyl)phenyl]anthracen-9-yl]anthracene
CID 140825339
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol?
The IUPAC name of 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) is 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol.
What is the SMILES notation for 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol?
The canonical SMILES for 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol is Cc1c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6c(c5c4-c4ccccc4)C=CC=CC6)cc3)c3ccccc23)c(C)c(O)c1O.
What is the InChIKey of 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol?
The InChIKey is LMXZCJJJKIBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36O3/c1-28-29(2)47(49)48(50)30(3)42(28)45-37-18-12-10-16-35(37)43(36-17-11-13-19-38(36)45)33-24-22-31(23-25-33)34-26-27-41-46(44(34)32-14-6-4-7-15-32)39-20-8-5-9-21-40(39)51-41/h4-20,22-27,49-50H,21H2,1-3H3.
What are the key properties of 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol?
3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol has a molecular weight of 660.81 g/mol, XLogP of 12.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-5-[10-[4-(1-phenyl-6H-cyclohepta[b][1]benzofuran-2-yl)phenyl]anthracen-9-yl]benzene-1,2-diol is sourced from PubChem (CID 145126470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).