ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine

C32H24I2N4O2 — CID 158476075

IUPACethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine
SMILESIc1ccc2c3ccccc3c3nccnc3c2c1.NCCN.O=C1C(=O)c2cc(I)ccc2-c2ccccc21
InChIInChI=1S/C16H9IN2.C14H7IO2.C2H8N2/c17-10-5-6-12-11-3-1-2-4-13(11)15-16(14(12)9-10)19-8-7-18-15;15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8;3-1-2-4/h1-9H;1-7H;1-4H2
InChIKeyHGYHUJCREUHCHB-UHFFFAOYSA-N
MW750.38 g/mol
LogP6.78
Rot. Bonds1

About ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine

ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine (PubChem CID 158476075) has the molecular formula C32H24I2N4O2 and a molecular weight of 750.38 g/mol. Its IUPAC name is ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Nameethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine
PubChem CID158476075
Molecular FormulaC32H24I2N4O2
Molecular Weight750.38 g/mol
Exact Mass750.00
IUPAC Nameethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine
SMILESIc1ccc2c3ccccc3c3nccnc3c2c1.NCCN.O=C1C(=O)c2cc(I)ccc2-c2ccccc21
InChIInChI=1S/C16H9IN2.C14H7IO2.C2H8N2/c17-10-5-6-12-11-3-1-2-4-13(11)15-16(14(12)9-10)19-8-7-18-15;15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8;3-1-2-4/h1-9H;1-7H;1-4H2
InChIKeyHGYHUJCREUHCHB-UHFFFAOYSA-N
XLogP6.78
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.38
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine?
The IUPAC name of ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine (CID 158476075) is ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine.
What is the SMILES notation for ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine?
The canonical SMILES for ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine is Ic1ccc2c3ccccc3c3nccnc3c2c1.NCCN.O=C1C(=O)c2cc(I)ccc2-c2ccccc21.
What is the InChIKey of ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine?
The InChIKey is HGYHUJCREUHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2.C14H7IO2.C2H8N2/c17-10-5-6-12-11-3-1-2-4-13(11)15-16(14(12)9-10)19-8-7-18-15;15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8;3-1-2-4/h1-9H;1-7H;1-4H2.
What are the key properties of ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine?
ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine has a molecular weight of 750.38 g/mol, XLogP of 6.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;2-iodophenanthrene-9,10-dione;6-iodophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 158476075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).