tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane

C51H72N4 — CID 157309196

IUPACtetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane
SMILESC.C.C.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2
InChIInChI=1S/4C12H15N.3CH4/c4*1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;;;/h4*4-5,7-8H,6H2,1-3H3;3*1H4
InChIKeyBCVMOVHJJTXQCP-UHFFFAOYSA-N
MW741.17 g/mol
LogP13.70
Rot. Bonds

About tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane

tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane (PubChem CID 157309196) has the molecular formula C51H72N4 and a molecular weight of 741.17 g/mol. Its IUPAC name is tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane.

Molecular Properties

Compound Nametetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane
PubChem CID157309196
Molecular FormulaC51H72N4
Molecular Weight741.17 g/mol
Exact Mass740.58
IUPAC Nametetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane
SMILESC.C.C.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2
InChIInChI=1S/4C12H15N.3CH4/c4*1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;;;/h4*4-5,7-8H,6H2,1-3H3;3*1H4
InChIKeyBCVMOVHJJTXQCP-UHFFFAOYSA-N
XLogP13.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.17
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane?
The IUPAC name of tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane (CID 157309196) is tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane.
What is the SMILES notation for tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane?
The canonical SMILES for tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane is C.C.C.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.CC(C)(C)c1ccnc2c1C=CC2.
What is the InChIKey of tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane?
The InChIKey is BCVMOVHJJTXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H15N.3CH4/c4*1-12(2,3)10-7-8-13-11-6-4-5-9(10)11;;;/h4*4-5,7-8H,6H2,1-3H3;3*1H4.
What are the key properties of tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane?
tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane has a molecular weight of 741.17 g/mol, XLogP of 13.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-tert-butyl-7H-cyclopenta[b]pyridine);methane is sourced from PubChem (CID 157309196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).