tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate

C36H34BrN3O2 — CID 122606114

IUPACtert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(Br)n2)ccc1C1(c2cc(C(C)(C)C)ccn2)c2ccccc2-c2ccccc21
InChIInChI=1S/C36H34BrN3O2/c1-34(2,3)23-20-21-38-30(22-23)36(26-14-9-7-12-24(26)25-13-8-10-15-27(25)36)31-19-18-29(28-16-11-17-32(37)39-28)40(31)33(41)42-35(4,5)6/h7-22H,1-6H3
InChIKeyKHVCUJUUXDREBS-UHFFFAOYSA-N
MW620.59 g/mol
LogP9.15
Rot. Bonds3

About tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate

tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate (PubChem CID 122606114) has the molecular formula C36H34BrN3O2 and a molecular weight of 620.59 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate
PubChem CID122606114
Molecular FormulaC36H34BrN3O2
Molecular Weight620.59 g/mol
Exact Mass619.18
IUPAC Nametert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(Br)n2)ccc1C1(c2cc(C(C)(C)C)ccn2)c2ccccc2-c2ccccc21
InChIInChI=1S/C36H34BrN3O2/c1-34(2,3)23-20-21-38-30(22-23)36(26-14-9-7-12-24(26)25-13-8-10-15-27(25)36)31-19-18-29(28-16-11-17-32(37)39-28)40(31)33(41)42-35(4,5)6/h7-22H,1-6H3
InChIKeyKHVCUJUUXDREBS-UHFFFAOYSA-N
XLogP9.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate (CID 122606114) is tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc(Br)n2)ccc1C1(c2cc(C(C)(C)C)ccn2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate?
The InChIKey is KHVCUJUUXDREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BrN3O2/c1-34(2,3)23-20-21-38-30(22-23)36(26-14-9-7-12-24(26)25-13-8-10-15-27(25)36)31-19-18-29(28-16-11-17-32(37)39-28)40(31)33(41)42-35(4,5)6/h7-22H,1-6H3.
What are the key properties of tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate?
tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate has a molecular weight of 620.59 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 122606114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).