3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde

C105H81NO14 — CID 161035813

IUPAC3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde
SMILESC.C=C(c1ccccc1)c1cc2cc3ccccc3cc2cc1C=O.C=C(c1ccccc1)c1cc2ccccc2cc1C=O.CC(=O)c1cc([N+](=O)[O-])ccc1C=O.CC(=O)c1cc2cc3ccccc3cc2cc1C=O.CC(=O)c1cc2ccccc2cc1C=O.CC(=O)c1ccccc1C=O.O=Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H16O.C19H14O.C17H12O2.C14H10O2.C13H10O2.C9H7NO4.C9H8O2.CH4/c1-16(17-7-3-2-4-8-17)23-14-21-12-19-10-6-5-9-18(19)11-20(21)13-22(23)15-24;1-14(15-7-3-2-4-8-15)19-12-17-10-6-5-9-16(17)11-18(19)13-20;1-11(19)17-9-15-7-13-5-3-2-4-12(13)6-14(15)8-16(17)10-18;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14;1-6(12)9-4-8(10(13)14)3-2-7(9)5-11;1-7(11)9-5-3-2-4-8(9)6-10;/h2-15H,1H2;2-13H,1H2;2-10H,1H3;1-10H;2-8H,1H3;2-5H,1H3;2-6H,1H3;1H4
InChIKeyUAFVITBKZHANIP-UHFFFAOYSA-N
MW1580.80 g/mol
LogP24.12
Rot. Bonds18

About 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde

3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde (PubChem CID 161035813) has the molecular formula C105H81NO14 and a molecular weight of 1580.80 g/mol. Its IUPAC name is 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde
PubChem CID161035813
Molecular FormulaC105H81NO14
Molecular Weight1580.80 g/mol
Exact Mass1579.57
IUPAC Name3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde
SMILESC.C=C(c1ccccc1)c1cc2cc3ccccc3cc2cc1C=O.C=C(c1ccccc1)c1cc2ccccc2cc1C=O.CC(=O)c1cc([N+](=O)[O-])ccc1C=O.CC(=O)c1cc2cc3ccccc3cc2cc1C=O.CC(=O)c1cc2ccccc2cc1C=O.CC(=O)c1ccccc1C=O.O=Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H16O.C19H14O.C17H12O2.C14H10O2.C13H10O2.C9H7NO4.C9H8O2.CH4/c1-16(17-7-3-2-4-8-17)23-14-21-12-19-10-6-5-9-18(19)11-20(21)13-22(23)15-24;1-14(15-7-3-2-4-8-15)19-12-17-10-6-5-9-16(17)11-18(19)13-20;1-11(19)17-9-15-7-13-5-3-2-4-12(13)6-14(15)8-16(17)10-18;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14;1-6(12)9-4-8(10(13)14)3-2-7(9)5-11;1-7(11)9-5-3-2-4-8(9)6-10;/h2-15H,1H2;2-13H,1H2;2-10H,1H3;1-10H;2-8H,1H3;2-5H,1H3;2-6H,1H3;1H4
InChIKeyUAFVITBKZHANIP-UHFFFAOYSA-N
XLogP24.12
TPSA247.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.80
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde?
The IUPAC name of 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde (CID 161035813) is 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde?
The canonical SMILES for 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde is C.C=C(c1ccccc1)c1cc2cc3ccccc3cc2cc1C=O.C=C(c1ccccc1)c1cc2ccccc2cc1C=O.CC(=O)c1cc([N+](=O)[O-])ccc1C=O.CC(=O)c1cc2cc3ccccc3cc2cc1C=O.CC(=O)c1cc2ccccc2cc1C=O.CC(=O)c1ccccc1C=O.O=Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde?
The InChIKey is UAFVITBKZHANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O.C19H14O.C17H12O2.C14H10O2.C13H10O2.C9H7NO4.C9H8O2.CH4/c1-16(17-7-3-2-4-8-17)23-14-21-12-19-10-6-5-9-18(19)11-20(21)13-22(23)15-24;1-14(15-7-3-2-4-8-15)19-12-17-10-6-5-9-16(17)11-18(19)13-20;1-11(19)17-9-15-7-13-5-3-2-4-12(13)6-14(15)8-16(17)10-18;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14;1-6(12)9-4-8(10(13)14)3-2-7(9)5-11;1-7(11)9-5-3-2-4-8(9)6-10;/h2-15H,1H2;2-13H,1H2;2-10H,1H3;1-10H;2-8H,1H3;2-5H,1H3;2-6H,1H3;1H4.
What are the key properties of 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde?
3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde has a molecular weight of 1580.80 g/mol, XLogP of 24.12, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 161035813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).