ethane;1H-indazole;iodobenzene;1-phenylindazole

C34H45IN4 — CID 160523462

IUPACethane;1H-indazole;iodobenzene;1-phenylindazole
SMILESCC.CC.CC.CC.Ic1ccccc1.c1ccc(-n2ncc3ccccc32)cc1.c1ccc2[nH]ncc2c1
InChIInChI=1S/C13H10N2.C7H6N2.C6H5I.4C2H6/c1-2-7-12(8-3-1)15-13-9-5-4-6-11(13)10-14-15;1-2-4-7-6(3-1)5-8-9-7;7-6-4-2-1-3-5-6;4*1-2/h1-10H;1-5H,(H,8,9);1-5H;4*1-2H3
InChIKeyQUOXHBBCOKYPHK-UHFFFAOYSA-N
MW636.67 g/mol
LogP10.98
Rot. Bonds1

About ethane;1H-indazole;iodobenzene;1-phenylindazole

ethane;1H-indazole;iodobenzene;1-phenylindazole (PubChem CID 160523462) has the molecular formula C34H45IN4 and a molecular weight of 636.67 g/mol. Its IUPAC name is ethane;1H-indazole;iodobenzene;1-phenylindazole.

Molecular Properties

Compound Nameethane;1H-indazole;iodobenzene;1-phenylindazole
PubChem CID160523462
Molecular FormulaC34H45IN4
Molecular Weight636.67 g/mol
Exact Mass636.27
IUPAC Nameethane;1H-indazole;iodobenzene;1-phenylindazole
SMILESCC.CC.CC.CC.Ic1ccccc1.c1ccc(-n2ncc3ccccc32)cc1.c1ccc2[nH]ncc2c1
InChIInChI=1S/C13H10N2.C7H6N2.C6H5I.4C2H6/c1-2-7-12(8-3-1)15-13-9-5-4-6-11(13)10-14-15;1-2-4-7-6(3-1)5-8-9-7;7-6-4-2-1-3-5-6;4*1-2/h1-10H;1-5H,(H,8,9);1-5H;4*1-2H3
InChIKeyQUOXHBBCOKYPHK-UHFFFAOYSA-N
XLogP10.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzyl-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 25165085
5-(4-Propyl-1h-1,2,3-triazol-1-yl)-1h-indazole
CID 44186882
5-(4-phenethyl-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 51346827
5-(4-(3-phenylpropyl)-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 53320263
5-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 53323614
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
1-(1H-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
CID 146433315
3-(1H-indazol-1-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}propan-1-amine
CID 16187526
3-(1-methylpyrazol-4-yl)-5-phenyl-1H-indazole
CID 164620370
3-(1-methylpyrazol-4-yl)-N-phenyl-1H-indazol-5-amine
CID 164623170
5-(1-benzyltriazol-4-yl)-3-phenyl-1H-indazole
CID 25164272
5-(1-benzyl-5-phenyltriazol-4-yl)-1H-indazole
CID 25165084

Frequently Asked Questions

What is the IUPAC name of ethane;1H-indazole;iodobenzene;1-phenylindazole?
The IUPAC name of ethane;1H-indazole;iodobenzene;1-phenylindazole (CID 160523462) is ethane;1H-indazole;iodobenzene;1-phenylindazole.
What is the SMILES notation for ethane;1H-indazole;iodobenzene;1-phenylindazole?
The canonical SMILES for ethane;1H-indazole;iodobenzene;1-phenylindazole is CC.CC.CC.CC.Ic1ccccc1.c1ccc(-n2ncc3ccccc32)cc1.c1ccc2[nH]ncc2c1.
What is the InChIKey of ethane;1H-indazole;iodobenzene;1-phenylindazole?
The InChIKey is QUOXHBBCOKYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.C7H6N2.C6H5I.4C2H6/c1-2-7-12(8-3-1)15-13-9-5-4-6-11(13)10-14-15;1-2-4-7-6(3-1)5-8-9-7;7-6-4-2-1-3-5-6;4*1-2/h1-10H;1-5H,(H,8,9);1-5H;4*1-2H3.
What are the key properties of ethane;1H-indazole;iodobenzene;1-phenylindazole?
ethane;1H-indazole;iodobenzene;1-phenylindazole has a molecular weight of 636.67 g/mol, XLogP of 10.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indazole;iodobenzene;1-phenylindazole is sourced from PubChem (CID 160523462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).