2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline

C22H22N2 — CID 102174000

IUPAC2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C=C2c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C22H22N2/c1-21(2)17-10-11-22(21,3)13-16(17)18-9-8-15-7-6-14-5-4-12-23-19(14)20(15)24-18/h4-9,12-13,17H,10-11H2,1-3H3/t17-,22+/m1/s1
InChIKeyDDMATFPMTQXJKT-VGSWGCGISA-N
MW314.43 g/mol
LogP5.62
Rot. Bonds1

About 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline

2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline (PubChem CID 102174000) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline
PubChem CID102174000
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C=C2c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C22H22N2/c1-21(2)17-10-11-22(21,3)13-16(17)18-9-8-15-7-6-14-5-4-12-23-19(14)20(15)24-18/h4-9,12-13,17H,10-11H2,1-3H3/t17-,22+/m1/s1
InChIKeyDDMATFPMTQXJKT-VGSWGCGISA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline with MolForge

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Related Compounds

(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,10-phenanthroline
CID 171054646
CID 58385596
CID 58385596
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-1,10-phenanthroline
CID 101223235
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 58340445
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline?
The IUPAC name of 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline (CID 102174000) is 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline?
The canonical SMILES for 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline is CC1(C)[C@@H]2CC[C@@]1(C)C=C2c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline?
The InChIKey is DDMATFPMTQXJKT-VGSWGCGISA-N. The full InChI is InChI=1S/C22H22N2/c1-21(2)17-10-11-22(21,3)13-16(17)18-9-8-15-7-6-14-5-4-12-23-19(14)20(15)24-18/h4-9,12-13,17H,10-11H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline?
2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline has a molecular weight of 314.43 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]-1,10-phenanthroline is sourced from PubChem (CID 102174000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).