3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine

C32H24Br2MnN4O4 — CID 158479643

IUPAC3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.O=[Mn]=O
InChIInChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.Mn.2O/c17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;3-1-2-4;;;/h1-9H;1-7H;1-4H2;;;
InChIKeyDONMGBIIJIBNBT-UHFFFAOYSA-N
MW743.31 g/mol
LogP6.86
Rot. Bonds1

About 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine

3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine (PubChem CID 158479643) has the molecular formula C32H24Br2MnN4O4 and a molecular weight of 743.31 g/mol. Its IUPAC name is 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine.

Molecular Properties

Compound Name3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine
PubChem CID158479643
Molecular FormulaC32H24Br2MnN4O4
Molecular Weight743.31 g/mol
Exact Mass740.95
IUPAC Name3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.O=[Mn]=O
InChIInChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.Mn.2O/c17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;3-1-2-4;;;/h1-9H;1-7H;1-4H2;;;
InChIKeyDONMGBIIJIBNBT-UHFFFAOYSA-N
XLogP6.86
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.31
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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10-Anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one
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5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine?
The IUPAC name of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine (CID 158479643) is 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine.
What is the SMILES notation for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine?
The canonical SMILES for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine is Brc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.O=[Mn]=O.
What is the InChIKey of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine?
The InChIKey is DONMGBIIJIBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.Mn.2O/c17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;3-1-2-4;;;/h1-9H;1-7H;1-4H2;;;.
What are the key properties of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine?
3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine has a molecular weight of 743.31 g/mol, XLogP of 6.86, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine is sourced from PubChem (CID 158479643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).