[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate

C52H52O5 — CID 146563765

IUPAC[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)(CC)CC)ccc5c4)c4cc(OC)c(OC)cc4-c4cc5ccccc5cc43)ccc2c1
InChIInChI=1S/C52H52O5/c1-9-50(5,10-2)49(53)56-41-23-19-35-25-39(21-17-37(35)27-41)52(40-22-18-38-28-42(24-20-36(38)26-40)57-51(6,11-3)12-4)45-30-34-16-14-13-15-33(34)29-43(45)44-31-47(54-7)48(55-8)32-46(44)52/h13-32H,9-12H2,1-8H3
InChIKeyWRUFRJIMLKZGOG-UHFFFAOYSA-N
MW756.98 g/mol
LogP13.22
Rot. Bonds12

About [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate

[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate (PubChem CID 146563765) has the molecular formula C52H52O5 and a molecular weight of 756.98 g/mol. Its IUPAC name is [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate
PubChem CID146563765
Molecular FormulaC52H52O5
Molecular Weight756.98 g/mol
Exact Mass756.38
IUPAC Name[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)(CC)CC)ccc5c4)c4cc(OC)c(OC)cc4-c4cc5ccccc5cc43)ccc2c1
InChIInChI=1S/C52H52O5/c1-9-50(5,10-2)49(53)56-41-23-19-35-25-39(21-17-37(35)27-41)52(40-22-18-38-28-42(24-20-36(38)26-40)57-51(6,11-3)12-4)45-30-34-16-14-13-15-33(34)29-43(45)44-31-47(54-7)48(55-8)32-46(44)52/h13-32H,9-12H2,1-8H3
InChIKeyWRUFRJIMLKZGOG-UHFFFAOYSA-N
XLogP13.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]-2,3-dimethoxybenzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658591
butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 145357131
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
[2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate
CID 89359515
[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate
CID 140948291
[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 130474756
6-[9-(6-methoxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol
CID 146804332
2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid
CID 170114975
2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 140948259
11-[4-[1,1-bis[4-[11-(6-but-2-ynoxynaphthalen-2-yl)benzo[b]fluoren-11-yl]phenyl]ethyl]phenyl]-11-(6-but-2-ynoxynaphthalen-2-yl)benzo[b]fluorene
CID 153299426
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
9,9-bis(6-ethoxynaphthalen-2-yl)fluorene
CID 166857178

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate (CID 146563765) is [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)(CC)CC)ccc5c4)c4cc(OC)c(OC)cc4-c4cc5ccccc5cc43)ccc2c1.
What is the InChIKey of [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate?
The InChIKey is WRUFRJIMLKZGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O5/c1-9-50(5,10-2)49(53)56-41-23-19-35-25-39(21-17-37(35)27-41)52(40-22-18-38-28-42(24-20-36(38)26-40)57-51(6,11-3)12-4)45-30-34-16-14-13-15-33(34)29-43(45)44-31-47(54-7)48(55-8)32-46(44)52/h13-32H,9-12H2,1-8H3.
What are the key properties of [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate?
[6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate has a molecular weight of 756.98 g/mol, XLogP of 13.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-dimethoxy-11-[6-(3-methylpentan-3-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 146563765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).