3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine

C72H66BrClFeN15O8+ — CID 163880075

IUPAC3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine
SMILESC=CCBr.C=CCn1cnc2c(-c3ccccc3)cc(N)cc21.C=CCn1cnc2c(-c3ccccc3)cc([N+](=O)[O-])cc21.CO.N#Cc1cnc(Cl)nc1.O=[N+]([O-])c1cc(-c2ccccc2)c2nc[nH]c2c1.O=[N+]([O-])c1cc(-c2ccccc2)c2ncn(C3CCCCO3)c2c1.[Fe].[H+]
InChIInChI=1S/C18H17N3O3.C16H13N3O2.C16H15N3.C13H9N3O2.C5H2ClN3.C3H5Br.CH4O.Fe/c22-21(23)14-10-15(13-6-2-1-3-7-13)18-16(11-14)20(12-19-18)17-8-4-5-9-24-17;1-2-8-18-11-17-16-14(12-6-4-3-5-7-12)9-13(19(20)21)10-15(16)18;1-2-8-19-11-18-16-14(9-13(17)10-15(16)19)12-6-4-3-5-7-12;17-16(18)10-6-11(9-4-2-1-3-5-9)13-12(7-10)14-8-15-13;6-5-8-2-4(1-7)3-9-5;1-2-3-4;1-2;/h1-3,6-7,10-12,17H,4-5,8-9H2;2-7,9-11H,1,8H2;2-7,9-11H,1,8,17H2;1-8H,(H,14,15);2-3H;2H,1,3H2;2H,1H3;/p+1
InChIKeyPSKKKSQIEGDZGO-UHFFFAOYSA-O
MW1440.62 g/mol
LogP17.01
Rot. Bonds13

About 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine

3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine (PubChem CID 163880075) has the molecular formula C72H66BrClFeN15O8+ and a molecular weight of 1440.62 g/mol. Its IUPAC name is 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine.

Molecular Properties

Compound Name3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine
PubChem CID163880075
Molecular FormulaC72H66BrClFeN15O8+
Molecular Weight1440.62 g/mol
Exact Mass1438.34
IUPAC Name3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine
SMILESC=CCBr.C=CCn1cnc2c(-c3ccccc3)cc(N)cc21.C=CCn1cnc2c(-c3ccccc3)cc([N+](=O)[O-])cc21.CO.N#Cc1cnc(Cl)nc1.O=[N+]([O-])c1cc(-c2ccccc2)c2nc[nH]c2c1.O=[N+]([O-])c1cc(-c2ccccc2)c2ncn(C3CCCCO3)c2c1.[Fe].[H+]
InChIInChI=1S/C18H17N3O3.C16H13N3O2.C16H15N3.C13H9N3O2.C5H2ClN3.C3H5Br.CH4O.Fe/c22-21(23)14-10-15(13-6-2-1-3-7-13)18-16(11-14)20(12-19-18)17-8-4-5-9-24-17;1-2-8-18-11-17-16-14(12-6-4-3-5-7-12)9-13(19(20)21)10-15(16)18;1-2-8-19-11-18-16-14(9-13(17)10-15(16)19)12-6-4-3-5-7-12;17-16(18)10-6-11(9-4-2-1-3-5-9)13-12(7-10)14-8-15-13;6-5-8-2-4(1-7)3-9-5;1-2-3-4;1-2;/h1-3,6-7,10-12,17H,4-5,8-9H2;2-7,9-11H,1,8H2;2-7,9-11H,1,8,17H2;1-8H,(H,14,15);2-3H;2H,1,3H2;2H,1H3;/p+1
InChIKeyPSKKKSQIEGDZGO-UHFFFAOYSA-O
XLogP17.01
TPSA316.61 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.62
LogP ≤ 517.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine with MolForge

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Related Compounds

3-(oxan-2-yl)-7-pyridin-2-ylbenzimidazol-5-amine
CID 156539226
6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole
CID 162773269
2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
CID 156563050
1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one
CID 156539268
N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine
CID 156563042
[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
CID 71272416
6-nitro-1-[(2R)-oxan-2-yl]-3-[(E)-2-pyridin-2-ylethenyl]indazole
CID 86327965
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
ethane;4-(4-nitrophenyl)-1H-benzimidazole
CID 142402011
6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine
CID 66993262
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
CID 122423606

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine?
The IUPAC name of 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine (CID 163880075) is 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine.
What is the SMILES notation for 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine?
The canonical SMILES for 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine is C=CCBr.C=CCn1cnc2c(-c3ccccc3)cc(N)cc21.C=CCn1cnc2c(-c3ccccc3)cc([N+](=O)[O-])cc21.CO.N#Cc1cnc(Cl)nc1.O=[N+]([O-])c1cc(-c2ccccc2)c2nc[nH]c2c1.O=[N+]([O-])c1cc(-c2ccccc2)c2ncn(C3CCCCO3)c2c1.[Fe].[H+].
What is the InChIKey of 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine?
The InChIKey is PSKKKSQIEGDZGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3.C16H13N3O2.C16H15N3.C13H9N3O2.C5H2ClN3.C3H5Br.CH4O.Fe/c22-21(23)14-10-15(13-6-2-1-3-7-13)18-16(11-14)20(12-19-18)17-8-4-5-9-24-17;1-2-8-18-11-17-16-14(12-6-4-3-5-7-12)9-13(19(20)21)10-15(16)18;1-2-8-19-11-18-16-14(9-13(17)10-15(16)19)12-6-4-3-5-7-12;17-16(18)10-6-11(9-4-2-1-3-5-9)13-12(7-10)14-8-15-13;6-5-8-2-4(1-7)3-9-5;1-2-3-4;1-2;/h1-3,6-7,10-12,17H,4-5,8-9H2;2-7,9-11H,1,8H2;2-7,9-11H,1,8,17H2;1-8H,(H,14,15);2-3H;2H,1,3H2;2H,1H3;/p+1.
What are the key properties of 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine?
3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine has a molecular weight of 1440.62 g/mol, XLogP of 17.01, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;2-chloropyrimidine-5-carbonitrile;hydron;iron;methanol;6-nitro-1-(oxan-2-yl)-4-phenylbenzimidazole;6-nitro-4-phenyl-1H-benzimidazole;6-nitro-4-phenyl-1-prop-2-enylbenzimidazole;7-phenyl-3-prop-2-enylbenzimidazol-5-amine is sourced from PubChem (CID 163880075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).