1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate

C76H78O8 — CID 91023922

IUPAC1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate
SMILESCCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.CCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C40H40O4.C36H38O4/c1-4-22(2)39(41)44-38-35-18-33-19-36(38)21-34(20-35)37(33)40(42)43-23(3)24-9-10-27-14-31-16-29-12-25-7-5-6-8-26(25)13-30(29)17-32(31)15-28(27)11-24;1-4-20(2)35(37)40-34-31-16-29-17-32(34)19-30(18-31)33(29)36(38)39-21(3)22-9-10-25-14-27-12-23-7-5-6-8-24(23)13-28(27)15-26(25)11-22/h5-17,22-23,33-38H,4,18-21H2,1-3H3;5-15,20-21,29-34H,4,16-19H2,1-3H3
InChIKeyAZBLAZMHCKAVTC-UHFFFAOYSA-N
MW1119.45 g/mol
LogP17.93
Rot. Bonds12

About 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate

1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate (PubChem CID 91023922) has the molecular formula C76H78O8 and a molecular weight of 1119.45 g/mol. Its IUPAC name is 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate.

Molecular Properties

Compound Name1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate
PubChem CID91023922
Molecular FormulaC76H78O8
Molecular Weight1119.45 g/mol
Exact Mass1118.57
IUPAC Name1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate
SMILESCCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.CCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C40H40O4.C36H38O4/c1-4-22(2)39(41)44-38-35-18-33-19-36(38)21-34(20-35)37(33)40(42)43-23(3)24-9-10-27-14-31-16-29-12-25-7-5-6-8-26(25)13-30(29)17-32(31)15-28(27)11-24;1-4-20(2)35(37)40-34-31-16-29-17-32(34)19-30(18-31)33(29)36(38)39-21(3)22-9-10-25-14-27-12-23-7-5-6-8-24(23)13-28(27)15-26(25)11-22/h5-17,22-23,33-38H,4,18-21H2,1-3H3;5-15,20-21,29-34H,4,16-19H2,1-3H3
InChIKeyAZBLAZMHCKAVTC-UHFFFAOYSA-N
XLogP17.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.45
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 46886522
[(1S)-1-naphthalen-2-ylethyl] benzoate
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CID 123587684
1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
CID 160955253
2-hydroxyethyl 2-methyl-4-naphthalen-2-ylhexanoate
CID 162466314
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
2-amino-3-methyl-N-(1-naphthalen-2-ylethyl)pentanamide
CID 119685967
(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate
CID 176730718
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035
ethyl 5-amino-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 57289580

Frequently Asked Questions

What is the IUPAC name of 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate?
The IUPAC name of 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate (CID 91023922) is 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate.
What is the SMILES notation for 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate?
The canonical SMILES for 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate is CCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.CCC(C)C(=O)OC1C2CC3CC1CC(C2)C3C(=O)OC(C)c1ccc2cc3cc4ccccc4cc3cc2c1.
What is the InChIKey of 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate?
The InChIKey is AZBLAZMHCKAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O4.C36H38O4/c1-4-22(2)39(41)44-38-35-18-33-19-36(38)21-34(20-35)37(33)40(42)43-23(3)24-9-10-27-14-31-16-29-12-25-7-5-6-8-26(25)13-30(29)17-32(31)15-28(27)11-24;1-4-20(2)35(37)40-34-31-16-29-17-32(34)19-30(18-31)33(29)36(38)39-21(3)22-9-10-25-14-27-12-23-7-5-6-8-24(23)13-28(27)15-26(25)11-22/h5-17,22-23,33-38H,4,18-21H2,1-3H3;5-15,20-21,29-34H,4,16-19H2,1-3H3.
What are the key properties of 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate?
1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate has a molecular weight of 1119.45 g/mol, XLogP of 17.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentacen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate;1-tetracen-2-ylethyl 6-(2-methylbutanoyloxy)adamantane-2-carboxylate is sourced from PubChem (CID 91023922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).