tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

About tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90053625) has the molecular formula C39H46BN3O4 and a molecular weight of 631.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID	90053625
Molecular Formula	C39H46BN3O4
Molecular Weight	631.63 g/mol
Exact Mass	631.36
IUPAC Name	tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)cc3)cc2[nH]1
InChI	InChI=1S/C39H46BN3O4/c1-37(2,3)45-36(44)43-20-8-9-32(43)35-41-30-19-16-25(22-31(30)42-35)23-10-12-24(13-11-23)28-17-18-29(34-27-15-14-26(21-27)33(28)34)40-46-38(4,5)39(6,7)47-40/h10-13,16-19,22,26-27,32H,8-9,14-15,20-21H2,1-7H3,(H,41,42)/t26?,27?,32-/m0/s1
InChIKey	DQEZRZHYQCHCAO-MPRDTSIKSA-N
XLogP	8.63
TPSA	76.68 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.63
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 90053625) is tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DQEZRZHYQCHCAO-MPRDTSIKSA-N. The full InChI is InChI=1S/C39H46BN3O4/c1-37(2,3)45-36(44)43-20-8-9-32(43)35-41-30-19-16-25(22-31(30)42-35)23-10-12-24(13-11-23)28-17-18-29(34-27-15-14-26(21-27)33(28)34)40-46-38(4,5)39(6,7)47-40/h10-13,16-19,22,26-27,32H,8-9,14-15,20-21H2,1-7H3,(H,41,42)/t26?,27?,32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 631.63 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90053625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).