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

C21H22N2 — CID 101223235

IUPAC2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline
SMILESCC1(C)[C@H]2CC[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H]1C2
InChIInChI=1S/C21H22N2/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/h3-7,10-11,15-17H,8-9,12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyFFHBKVIWRQWKCB-ULQDDVLXSA-N
MW302.42 g/mol
LogP5.32
Rot. Bonds1

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

2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline (PubChem CID 101223235) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline
PubChem CID101223235
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline
SMILESCC1(C)[C@H]2CC[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H]1C2
InChIInChI=1S/C21H22N2/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/h3-7,10-11,15-17H,8-9,12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyFFHBKVIWRQWKCB-ULQDDVLXSA-N
XLogP5.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5,6-dihydro-1,10-phenanthroline
CID 129266019
2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,10-phenanthroline
CID 171054646
2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline
CID 10881632
N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-8-hydroxyquinoline-7-carboxamide
CID 59952071
(1R,17R)-18,18-dimethyl-3,6-diazapentacyclo[15.1.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 101017077
1-quinolin-8-yl-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methanimine
CID 139239813
2-(azetidin-3-yl)-1,10-phenanthroline;hydrochloride
CID 154791527
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
CID 58385596
CID 58385596

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline?
The IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline (CID 101223235) is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline?
The canonical SMILES for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline is CC1(C)[C@H]2CC[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H]1C2.
What is the InChIKey of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline?
The InChIKey is FFHBKVIWRQWKCB-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H22N2/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/h3-7,10-11,15-17H,8-9,12H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline?
2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline has a molecular weight of 302.42 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline is sourced from PubChem (CID 101223235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).