2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline

C21H24N2 — CID 129266019

IUPAC2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline
SMILESCC1(C)[C@H]2CCC(c3ccc4c(n3)-c3ncccc3CC4)[C@@H]1C2
InChIInChI=1S/C21H24N2/c1-21(2)15-8-9-16(17(21)12-15)18-10-7-14-6-5-13-4-3-11-22-19(13)20(14)23-18/h3-4,7,10-11,15-17H,5-6,8-9,12H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyAJLBKERTNGLEPZ-QRFGZVGRSA-N
MW304.44 g/mol
LogP4.78
Rot. Bonds1

About 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline

2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline (PubChem CID 129266019) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline
PubChem CID129266019
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline
SMILESCC1(C)[C@H]2CCC(c3ccc4c(n3)-c3ncccc3CC4)[C@@H]1C2
InChIInChI=1S/C21H24N2/c1-21(2)15-8-9-16(17(21)12-15)18-10-7-14-6-5-13-4-3-11-22-19(13)20(14)23-18/h3-4,7,10-11,15-17H,5-6,8-9,12H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyAJLBKERTNGLEPZ-QRFGZVGRSA-N
XLogP4.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline?
The IUPAC name of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline (CID 129266019) is 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline.
What is the SMILES notation for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline?
The canonical SMILES for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline is CC1(C)[C@H]2CCC(c3ccc4c(n3)-c3ncccc3CC4)[C@@H]1C2.
What is the InChIKey of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline?
The InChIKey is AJLBKERTNGLEPZ-QRFGZVGRSA-N. The full InChI is InChI=1S/C21H24N2/c1-21(2)15-8-9-16(17(21)12-15)18-10-7-14-6-5-13-4-3-11-22-19(13)20(14)23-18/h3-4,7,10-11,15-17H,5-6,8-9,12H2,1-2H3/t15-,16?,17-/m0/s1.
What are the key properties of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline?
2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline has a molecular weight of 304.44 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline is sourced from PubChem (CID 129266019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).