bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate

C54H60O6 — CID 101345472

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
SMILESCOc1ccc2ccccc2c1-c1c(C(=O)OC2CC(C)CCC2C(C)C)ccc2c(-c3c(OC)ccc4ccccc34)c(C(=O)OC3CC(C)CCC3C(C)C)ccc12
InChIInChI=1S/C54H60O6/c1-31(2)37-21-17-33(5)29-47(37)59-53(55)43-25-23-42-41(49(43)51-39-15-11-9-13-35(39)19-27-45(51)57-7)24-26-44(54(56)60-48-30-34(6)18-22-38(48)32(3)4)50(42)52-40-16-12-10-14-36(40)20-28-46(52)58-8/h9-16,19-20,23-28,31-34,37-38,47-48H,17-18,21-22,29-30H2,1-8H3
InChIKeyFARZKJPNWWMFLK-UHFFFAOYSA-N
MW805.07 g/mol
LogP13.73
Rot. Bonds10

About bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate

bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate (PubChem CID 101345472) has the molecular formula C54H60O6 and a molecular weight of 805.07 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
PubChem CID101345472
Molecular FormulaC54H60O6
Molecular Weight805.07 g/mol
Exact Mass804.44
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
SMILESCOc1ccc2ccccc2c1-c1c(C(=O)OC2CC(C)CCC2C(C)C)ccc2c(-c3c(OC)ccc4ccccc34)c(C(=O)OC3CC(C)CCC3C(C)C)ccc12
InChIInChI=1S/C54H60O6/c1-31(2)37-21-17-33(5)29-47(37)59-53(55)43-25-23-42-41(49(43)51-39-15-11-9-13-35(39)19-27-45(51)57-7)24-26-44(54(56)60-48-30-34(6)18-22-38(48)32(3)4)50(42)52-40-16-12-10-14-36(40)20-28-46(52)58-8/h9-16,19-20,23-28,31-34,37-38,47-48H,17-18,21-22,29-30H2,1-8H3
InChIKeyFARZKJPNWWMFLK-UHFFFAOYSA-N
XLogP13.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
CID 46184796
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
CID 10982947
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate (CID 101345472) is bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate is COc1ccc2ccccc2c1-c1c(C(=O)OC2CC(C)CCC2C(C)C)ccc2c(-c3c(OC)ccc4ccccc34)c(C(=O)OC3CC(C)CCC3C(C)C)ccc12.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate?
The InChIKey is FARZKJPNWWMFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O6/c1-31(2)37-21-17-33(5)29-47(37)59-53(55)43-25-23-42-41(49(43)51-39-15-11-9-13-35(39)19-27-45(51)57-7)24-26-44(54(56)60-48-30-34(6)18-22-38(48)32(3)4)50(42)52-40-16-12-10-14-36(40)20-28-46(52)58-8/h9-16,19-20,23-28,31-34,37-38,47-48H,17-18,21-22,29-30H2,1-8H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate?
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate has a molecular weight of 805.07 g/mol, XLogP of 13.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 101345472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).