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

C32H24Br2IN4O2- — CID 158007688

IUPAC3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[I-]
InChIInChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.HI/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;1H/p-1
InChIKeyPHOVECOBJKPOST-UHFFFAOYSA-M
MW783.28 g/mol
LogP4.10
Rot. Bonds1

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

3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide (PubChem CID 158007688) has the molecular formula C32H24Br2IN4O2- and a molecular weight of 783.28 g/mol. Its IUPAC name is 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide.

Molecular Properties

Compound Name3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide
PubChem CID158007688
Molecular FormulaC32H24Br2IN4O2-
Molecular Weight783.28 g/mol
Exact Mass780.93
IUPAC Name3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[I-]
InChIInChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.HI/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;1H/p-1
InChIKeyPHOVECOBJKPOST-UHFFFAOYSA-M
XLogP4.10
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.28
LogP ≤ 54.10
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'}

Analyze 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-8-quinolinyl-1-naphthamide
CID 1254486
N-[3-(8-aminoquinolin-4-yl)phenyl]-4-bromo-3-methylbenzamide
CID 76309876
N-[3-(8-acetamidoquinolin-4-yl)phenyl]-4-bromo-3-methylbenzamide
CID 76317095
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
CID 6618337
2-(4-bromophenyl)-5-iodo-N-quinolin-8-ylbenzamide
CID 11663706
N-quinolin-8-ylpyrene-1-carboxamide
CID 101491619
Anthra[3,2-g]quinoxaline-6,13-dione
CID 102264241
2,3-Bis(4-bromophenyl)naphtho[2,3-f]quinoxaline-7,12-dione
CID 129872285
3-[(4-bromophenyl)methyl-methylamino]-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 134948923
4-bromo-2-prop-2-enyl-N-quinolin-8-ylbenzamide
CID 134949198
5-bromo-2-(3-oxobutyl)-N-quinolin-8-ylbenzamide
CID 135057561
(R)-3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1(2H)-one
CID 164511168

Frequently Asked Questions

What is the IUPAC name of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide?
The IUPAC name of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide (CID 158007688) is 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide.
What is the SMILES notation for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide?
The canonical SMILES for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide is Brc1ccc2c(c1)c1ccccc1c1nccnc21.NCCN.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[I-].
What is the InChIKey of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide?
The InChIKey is PHOVECOBJKPOST-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H9BrN2.C14H7BrO2.C2H8N2.HI/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;1H/p-1.
What are the key properties of 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide?
3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide has a molecular weight of 783.28 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide is sourced from PubChem (CID 158007688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).