2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline

C22H24N2 — CID 10881632

IUPAC2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline
SMILESCC(C)[C@]12C[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H](C)[C@H]1C2
InChIInChI=1S/C22H24N2/c1-13(2)22-11-17(14(3)18(22)12-22)19-9-8-16-7-6-15-5-4-10-23-20(15)21(16)24-19/h4-10,13-14,17-18H,11-12H2,1-3H3/t14-,17+,18-,22-/m1/s1
InChIKeyJUEKIYMZHXXJHU-AQHYUZTGSA-N
MW316.45 g/mol
LogP5.57
Rot. Bonds2

About 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline

2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline (PubChem CID 10881632) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline
PubChem CID10881632
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline
SMILESCC(C)[C@]12C[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H](C)[C@H]1C2
InChIInChI=1S/C22H24N2/c1-13(2)22-11-17(14(3)18(22)12-22)19-9-8-16-7-6-15-5-4-10-23-20(15)21(16)24-19/h4-10,13-14,17-18H,11-12H2,1-3H3/t14-,17+,18-,22-/m1/s1
InChIKeyJUEKIYMZHXXJHU-AQHYUZTGSA-N
XLogP5.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline?
The IUPAC name of 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline (CID 10881632) is 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline?
The canonical SMILES for 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline is CC(C)[C@]12C[C@H](c3ccc4ccc5cccnc5c4n3)[C@@H](C)[C@H]1C2.
What is the InChIKey of 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline?
The InChIKey is JUEKIYMZHXXJHU-AQHYUZTGSA-N. The full InChI is InChI=1S/C22H24N2/c1-13(2)22-11-17(14(3)18(22)12-22)19-9-8-16-7-6-15-5-4-10-23-20(15)21(16)24-19/h4-10,13-14,17-18H,11-12H2,1-3H3/t14-,17+,18-,22-/m1/s1.
What are the key properties of 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline?
2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline has a molecular weight of 316.45 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4S,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl]-1,10-phenanthroline is sourced from PubChem (CID 10881632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).