4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane

C69H91ClN8 — CID 159137247

IUPAC4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane
SMILESC.CC(C)(C)c1cc(Cl)nc2c1C=CC2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=NC2.CC(C)(C)c1ncnc2c1C=CC2.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C13H16.C12H14ClN.C12H15N.2C11H14N2.C9H14N2.CH4/c1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)9-7-11(13)14-10-6-4-5-8(9)10;1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;1-11(2,3)9-4-5-13-10-7-12-6-8(9)10;1-11(2,3)10-8-5-4-6-9(8)12-7-13-10;1-7-10-6-5-8(11-7)9(2,3)4;/h4-5,7-9H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6H,7H2,1-3H3;4-5,7H,6H2,1-3H3;5-6H,1-4H3;1H4
InChIKeyKHQLZRGTZXIFCS-UHFFFAOYSA-N
MW1068.00 g/mol
LogP17.48
Rot. Bonds

About 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane

4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane (PubChem CID 159137247) has the molecular formula C69H91ClN8 and a molecular weight of 1068.00 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane
PubChem CID159137247
Molecular FormulaC69H91ClN8
Molecular Weight1068.00 g/mol
Exact Mass1066.71
IUPAC Name4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane
SMILESC.CC(C)(C)c1cc(Cl)nc2c1C=CC2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=NC2.CC(C)(C)c1ncnc2c1C=CC2.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C13H16.C12H14ClN.C12H15N.2C11H14N2.C9H14N2.CH4/c1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)9-7-11(13)14-10-6-4-5-8(9)10;1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;1-11(2,3)9-4-5-13-10-7-12-6-8(9)10;1-11(2,3)10-8-5-4-6-9(8)12-7-13-10;1-7-10-6-5-8(11-7)9(2,3)4;/h4-5,7-9H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6H,7H2,1-3H3;4-5,7H,6H2,1-3H3;5-6H,1-4H3;1H4
InChIKeyKHQLZRGTZXIFCS-UHFFFAOYSA-N
XLogP17.48
TPSA102.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.00
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane with MolForge

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Related Compounds

4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine
CID 157150267
tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane
CID 157309196
9-tert-butyl-3H-cyclopenta[a]naphthalene
CID 148527121
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158407732
6-tert-butyl-5-methyl-1H-indene
CID 160824528
1,1,1,3,3,3-hexafluoro-2-(1H-inden-4-yl)propan-2-ol
CID 90057089
4-propyl-1H-indene
CID 18314956
4-tert-butyl-8-chloroquinoline
CID 59637005
2,8-ditert-butyl-3-fluoroquinoline
CID 134411092
5-tert-butyl-6-chloro-1H-indene
CID 58201794
ethane;4-ethyl-1H-indene;2-methylnaphthalene;propane;dihydrate
CID 143603022
6-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767581

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane?
The IUPAC name of 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane (CID 159137247) is 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane.
What is the SMILES notation for 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane?
The canonical SMILES for 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane is C.CC(C)(C)c1cc(Cl)nc2c1C=CC2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=NC2.CC(C)(C)c1ncnc2c1C=CC2.Cc1nccc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane?
The InChIKey is KHQLZRGTZXIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C12H14ClN.C12H15N.2C11H14N2.C9H14N2.CH4/c1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)9-7-11(13)14-10-6-4-5-8(9)10;1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;1-11(2,3)9-4-5-13-10-7-12-6-8(9)10;1-11(2,3)10-8-5-4-6-9(8)12-7-13-10;1-7-10-6-5-8(11-7)9(2,3)4;/h4-5,7-9H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6H,7H2,1-3H3;4-5,7H,6H2,1-3H3;5-6H,1-4H3;1H4.
What are the key properties of 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane?
4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane has a molecular weight of 1068.00 g/mol, XLogP of 17.48, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-7H-cyclopenta[d]pyrimidine;4-tert-butyl-1H-indene;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-7H-pyrrolo[3,4-b]pyridine;methane is sourced from PubChem (CID 159137247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).