tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate

C30H22BrF4N3O2 — CID 122602685

IUPACtert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2[nH]1
InChIInChI=1S/C30H22BrF4N3O2/c1-28(2,3)40-27(39)38-12-4-5-25(38)26-36-23-11-7-17(14-24(23)37-26)16-6-9-19-20-10-8-18(31)15-22(20)30(34,35)29(32,33)21(19)13-16/h4-15H,1-3H3,(H,36,37)
InChIKeyJPBXKEYAYJXUEP-UHFFFAOYSA-N
MW612.42 g/mol
LogP9.11
Rot. Bonds2

About tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate (PubChem CID 122602685) has the molecular formula C30H22BrF4N3O2 and a molecular weight of 612.42 g/mol. Its IUPAC name is tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate
PubChem CID122602685
Molecular FormulaC30H22BrF4N3O2
Molecular Weight612.42 g/mol
Exact Mass611.08
IUPAC Nametert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2[nH]1
InChIInChI=1S/C30H22BrF4N3O2/c1-28(2,3)40-27(39)38-12-4-5-25(38)26-36-23-11-7-17(14-24(23)37-26)16-6-9-19-20-10-8-18(31)15-22(20)30(34,35)29(32,33)21(19)13-16/h4-15H,1-3H3,(H,36,37)
InChIKeyJPBXKEYAYJXUEP-UHFFFAOYSA-N
XLogP9.11
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.42
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate (CID 122602685) is tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate?
The InChIKey is JPBXKEYAYJXUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrF4N3O2/c1-28(2,3)40-27(39)38-12-4-5-25(38)26-36-23-11-7-17(14-24(23)37-26)16-6-9-19-20-10-8-18(31)15-22(20)30(34,35)29(32,33)21(19)13-16/h4-15H,1-3H3,(H,36,37).
What are the key properties of tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate has a molecular weight of 612.42 g/mol, XLogP of 9.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 122602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).