4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C31H22N2 — CID 58233430

IUPAC4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESCc1cc(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C31H22N2/c1-19-17-20(2)33-30(32-19)21-15-16-25-24-11-5-8-14-28(24)31(29(25)18-21)26-12-6-3-9-22(26)23-10-4-7-13-27(23)31/h3-18H,1-2H3
InChIKeyKSBOBANLSSMIEN-UHFFFAOYSA-N
MW422.53 g/mol
LogP7.10
Rot. Bonds1

About 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 58233430) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
PubChem CID58233430
Molecular FormulaC31H22N2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESCc1cc(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C31H22N2/c1-19-17-20(2)33-30(32-19)21-15-16-25-24-11-5-8-14-28(24)31(29(25)18-21)26-12-6-3-9-22(26)23-10-4-7-13-27(23)31/h3-18H,1-2H3
InChIKeyKSBOBANLSSMIEN-UHFFFAOYSA-N
XLogP7.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The IUPAC name of 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 58233430) is 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is Cc1cc(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1.
What is the InChIKey of 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The InChIKey is KSBOBANLSSMIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-19-17-20(2)33-30(32-19)21-15-16-25-24-11-5-8-14-28(24)31(29(25)18-21)26-12-6-3-9-22(26)23-10-4-7-13-27(23)31/h3-18H,1-2H3.
What are the key properties of 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 422.53 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 58233430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).