[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate

C60H52O9 — CID 176610555

IUPAC[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2cc(C(=O)c3cc(C(=O)c4ccc5cc(C(=O)Oc6cc(C(C)C)cc(C(C)C)c6)ccc5c4)cc(C(=O)c4ccc5cc(C(=O)OC(C)C)ccc5c4)c3)ccc2c1
InChIInChI=1S/C60H52O9/c1-33(2)49-27-50(34(3)4)32-54(31-49)69-60(66)48-20-14-39-23-45(17-11-42(39)26-48)57(63)53-29-51(55(61)43-15-9-40-24-46(18-12-37(40)21-43)58(64)67-35(5)6)28-52(30-53)56(62)44-16-10-41-25-47(19-13-38(41)22-44)59(65)68-36(7)8/h9-36H,1-8H3
InChIKeyKVJMOFKEOOWKHE-UHFFFAOYSA-N
MW917.07 g/mol
LogP13.44
Rot. Bonds14

About [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate

[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate (PubChem CID 176610555) has the molecular formula C60H52O9 and a molecular weight of 917.07 g/mol. Its IUPAC name is [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate
PubChem CID176610555
Molecular FormulaC60H52O9
Molecular Weight917.07 g/mol
Exact Mass916.36
IUPAC Name[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2cc(C(=O)c3cc(C(=O)c4ccc5cc(C(=O)Oc6cc(C(C)C)cc(C(C)C)c6)ccc5c4)cc(C(=O)c4ccc5cc(C(=O)OC(C)C)ccc5c4)c3)ccc2c1
InChIInChI=1S/C60H52O9/c1-33(2)49-27-50(34(3)4)32-54(31-49)69-60(66)48-20-14-39-23-45(17-11-42(39)26-48)57(63)53-29-51(55(61)43-15-9-40-24-46(18-12-37(40)21-43)58(64)67-35(5)6)28-52(30-53)56(62)44-16-10-41-25-47(19-13-38(41)22-44)59(65)68-36(7)8/h9-36H,1-8H3
InChIKeyKVJMOFKEOOWKHE-UHFFFAOYSA-N
XLogP13.44
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.07
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
dipropan-2-yl 3-hydroxynaphthalene-2,7-dicarboxylate
CID 21191991
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
propan-2-yl 2-methylquinoline-6-carboxylate
CID 67977912
propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 20645874

Frequently Asked Questions

What is the IUPAC name of [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate?
The IUPAC name of [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate (CID 176610555) is [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate.
What is the SMILES notation for [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate?
The canonical SMILES for [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate is CC(C)OC(=O)c1ccc2cc(C(=O)c3cc(C(=O)c4ccc5cc(C(=O)Oc6cc(C(C)C)cc(C(C)C)c6)ccc5c4)cc(C(=O)c4ccc5cc(C(=O)OC(C)C)ccc5c4)c3)ccc2c1.
What is the InChIKey of [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate?
The InChIKey is KVJMOFKEOOWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52O9/c1-33(2)49-27-50(34(3)4)32-54(31-49)69-60(66)48-20-14-39-23-45(17-11-42(39)26-48)57(63)53-29-51(55(61)43-15-9-40-24-46(18-12-37(40)21-43)58(64)67-35(5)6)28-52(30-53)56(62)44-16-10-41-25-47(19-13-38(41)22-44)59(65)68-36(7)8/h9-36H,1-8H3.
What are the key properties of [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate?
[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate has a molecular weight of 917.07 g/mol, XLogP of 13.44, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 176610555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).