ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride

C84H72BrClN6O8 — CID 158844237

IUPACethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride
SMILESCC.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC2c3ccccc3-c3ccccc32)cn1.COC(=O)c1ccc(N=C2c3ccccc3-c3ccccc32)cn1.Cl.NC1c2ccccc2-c2ccccc21.O=C(CO)c1ccc(CC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/2C21H17NO2.C20H14N2O2.C13H11N.C7H6BrNO2.C2H6.ClH/c1-24-21(23)20-11-10-14(13-22-20)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;23-13-21(24)20-10-9-14(12-22-20)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-24-20(23)18-11-10-13(12-21-18)22-19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-11-7(10)6-3-2-5(8)4-9-6;1-2;/h2-11,13,19H,12H2,1H3;1-10,12,19,23H,11,13H2;2-12H,1H3;1-8,13H,14H2;2-4H,1H3;1-2H3;1H
InChIKeyZUKPEGMSMGWQIX-UHFFFAOYSA-N
MW1408.89 g/mol
LogP17.65
Rot. Bonds10

About ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride

ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride (PubChem CID 158844237) has the molecular formula C84H72BrClN6O8 and a molecular weight of 1408.89 g/mol. Its IUPAC name is ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride
PubChem CID158844237
Molecular FormulaC84H72BrClN6O8
Molecular Weight1408.89 g/mol
Exact Mass1406.43
IUPAC Nameethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride
SMILESCC.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC2c3ccccc3-c3ccccc32)cn1.COC(=O)c1ccc(N=C2c3ccccc3-c3ccccc32)cn1.Cl.NC1c2ccccc2-c2ccccc21.O=C(CO)c1ccc(CC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/2C21H17NO2.C20H14N2O2.C13H11N.C7H6BrNO2.C2H6.ClH/c1-24-21(23)20-11-10-14(13-22-20)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;23-13-21(24)20-10-9-14(12-22-20)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-24-20(23)18-11-10-13(12-21-18)22-19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-11-7(10)6-3-2-5(8)4-9-6;1-2;/h2-11,13,19H,12H2,1H3;1-10,12,19,23H,11,13H2;2-12H,1H3;1-8,13H,14H2;2-4H,1H3;1-2H3;1H
InChIKeyZUKPEGMSMGWQIX-UHFFFAOYSA-N
XLogP17.65
TPSA206.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.89
LogP ≤ 517.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride?
The IUPAC name of ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride (CID 158844237) is ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride?
The canonical SMILES for ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride is CC.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC2c3ccccc3-c3ccccc32)cn1.COC(=O)c1ccc(N=C2c3ccccc3-c3ccccc32)cn1.Cl.NC1c2ccccc2-c2ccccc21.O=C(CO)c1ccc(CC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride?
The InChIKey is ZUKPEGMSMGWQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17NO2.C20H14N2O2.C13H11N.C7H6BrNO2.C2H6.ClH/c1-24-21(23)20-11-10-14(13-22-20)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;23-13-21(24)20-10-9-14(12-22-20)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-24-20(23)18-11-10-13(12-21-18)22-19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-11-7(10)6-3-2-5(8)4-9-6;1-2;/h2-11,13,19H,12H2,1H3;1-10,12,19,23H,11,13H2;2-12H,1H3;1-8,13H,14H2;2-4H,1H3;1-2H3;1H.
What are the key properties of ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride?
ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride has a molecular weight of 1408.89 g/mol, XLogP of 17.65, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158844237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).