1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione

C52H70FN3O4 — CID 18970750

IUPAC1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCNc1c(F)c2c(c(N(CCC)c3c(CC(C)C)cccc3CC(C)C)c1N(CCC)c1c(CC(C)C)cccc1CC(C)C)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C52H70FN3O4/c1-12-15-24-54-46-45(53)43-44(52(60)42-40(58)23-22-39(57)41(42)51(43)59)49(55(25-13-2)47-35(27-31(4)5)18-16-19-36(47)28-32(6)7)50(46)56(26-14-3)48-37(29-33(8)9)20-17-21-38(48)30-34(10)11/h16-23,31-34,54,57-58H,12-15,24-30H2,1-11H3
InChIKeySOIMNYXZZOVZSL-UHFFFAOYSA-N
MW820.15 g/mol
LogP13.11
Rot. Bonds20

About 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione

1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 18970750) has the molecular formula C52H70FN3O4 and a molecular weight of 820.15 g/mol. Its IUPAC name is 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione
PubChem CID18970750
Molecular FormulaC52H70FN3O4
Molecular Weight820.15 g/mol
Exact Mass819.54
IUPAC Name1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCNc1c(F)c2c(c(N(CCC)c3c(CC(C)C)cccc3CC(C)C)c1N(CCC)c1c(CC(C)C)cccc1CC(C)C)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C52H70FN3O4/c1-12-15-24-54-46-45(53)43-44(52(60)42-40(58)23-22-39(57)41(42)51(43)59)49(55(25-13-2)47-35(27-31(4)5)18-16-19-36(47)28-32(6)7)50(46)56(26-14-3)48-37(29-33(8)9)20-17-21-38(48)30-34(10)11/h16-23,31-34,54,57-58H,12-15,24-30H2,1-11H3
InChIKeySOIMNYXZZOVZSL-UHFFFAOYSA-N
XLogP13.11
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.15
LogP ≤ 513.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione (CID 18970750) is 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione is CCCCNc1c(F)c2c(c(N(CCC)c3c(CC(C)C)cccc3CC(C)C)c1N(CCC)c1c(CC(C)C)cccc1CC(C)C)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is SOIMNYXZZOVZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70FN3O4/c1-12-15-24-54-46-45(53)43-44(52(60)42-40(58)23-22-39(57)41(42)51(43)59)49(55(25-13-2)47-35(27-31(4)5)18-16-19-36(47)28-32(6)7)50(46)56(26-14-3)48-37(29-33(8)9)20-17-21-38(48)30-34(10)11/h16-23,31-34,54,57-58H,12-15,24-30H2,1-11H3.
What are the key properties of 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione?
1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 820.15 g/mol, XLogP of 13.11, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 18970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).