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

C30H30BrN3O2 — CID 77335366

IUPACtert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2[nH]1
InChIInChI=1S/C30H30BrN3O2/c1-30(2,3)36-29(35)34-14-4-5-27(34)28-32-25-13-9-19(17-26(25)33-28)18-8-11-23-20(15-18)6-7-21-16-22(31)10-12-24(21)23/h8-13,15-17,27H,4-7,14H2,1-3H3,(H,32,33)
InChIKeyZXVBBKMMGROMSW-UHFFFAOYSA-N
MW544.49 g/mol
LogP7.83
Rot. Bonds2

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

tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 77335366) has the molecular formula C30H30BrN3O2 and a molecular weight of 544.49 g/mol. Its IUPAC name is tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID77335366
Molecular FormulaC30H30BrN3O2
Molecular Weight544.49 g/mol
Exact Mass543.15
IUPAC Nametert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2[nH]1
InChIInChI=1S/C30H30BrN3O2/c1-30(2,3)36-29(35)34-14-4-5-27(34)28-32-25-13-9-19(17-26(25)33-28)18-8-11-23-20(15-18)6-7-21-16-22(31)10-12-24(21)23/h8-13,15-17,27H,4-7,14H2,1-3H3,(H,32,33)
InChIKeyZXVBBKMMGROMSW-UHFFFAOYSA-N
XLogP7.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-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-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 77335366) is tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZXVBBKMMGROMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O2/c1-30(2,3)36-29(35)34-14-4-5-27(34)28-32-25-13-9-19(17-26(25)33-28)18-8-11-23-20(15-18)6-7-21-16-22(31)10-12-24(21)23/h8-13,15-17,27H,4-7,14H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 544.49 g/mol, XLogP of 7.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77335366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).