3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine

C29H30N2 — CID 157249771

IUPAC3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
SMILES[2H]C(C)(C)Cc1cccc(CC([2H])(C)C([2H])([2H])[2H])c1-c1cnc2c3ccccc3c3ccccc3n12
InChIInChI=1S/C29H30N2/c1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29/h5-15,18-20H,16-17H2,1-4H3/i1D3,19D,20D
InChIKeyBWZGUQVLYOYNKB-QVYKYWJOSA-N
MW411.60 g/mol
LogP7.70
Rot. Bonds6

About 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine

3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine (PubChem CID 157249771) has the molecular formula C29H30N2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
PubChem CID157249771
Molecular FormulaC29H30N2
Molecular Weight411.60 g/mol
Exact Mass411.27
IUPAC Name3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
SMILES[2H]C(C)(C)Cc1cccc(CC([2H])(C)C([2H])([2H])[2H])c1-c1cnc2c3ccccc3c3ccccc3n12
InChIInChI=1S/C29H30N2/c1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29/h5-15,18-20H,16-17H2,1-4H3/i1D3,19D,20D
InChIKeyBWZGUQVLYOYNKB-QVYKYWJOSA-N
XLogP7.70
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 57.70
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

3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
3-[2,6-bis(2-methylpropyl)phenyl]-12-propan-2-ylimidazo[1,2-f]phenanthridine;ethane
CID 145008568
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
3-[2,6-bis(2-methylpropyl)phenyl]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387
3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
CID 140949051
3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene
CID 140949690
3-(2-carbazol-9-ylpropan-2-yl)imidazo[1,2-f]phenanthridine
CID 58162790
3-(2-ethenyl-6-prop-1-en-2-ylphenyl)imidazo[1,2-f]phenanthridine
CID 91114421
3-(2,6-dibromophenyl)-11-methoxyimidazo[1,2-f]phenanthridine
CID 70654518
7-methyl-3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58163242
4-imidazo[1,2-f]phenanthridin-3-yl-N,N-diphenylaniline
CID 170530692
3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine?
The IUPAC name of 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine (CID 157249771) is 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine.
What is the SMILES notation for 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine?
The canonical SMILES for 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine is [2H]C(C)(C)Cc1cccc(CC([2H])(C)C([2H])([2H])[2H])c1-c1cnc2c3ccccc3c3ccccc3n12.
What is the InChIKey of 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine?
The InChIKey is BWZGUQVLYOYNKB-QVYKYWJOSA-N. The full InChI is InChI=1S/C29H30N2/c1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29/h5-15,18-20H,16-17H2,1-4H3/i1D3,19D,20D.
What are the key properties of 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine?
3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine has a molecular weight of 411.60 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine is sourced from PubChem (CID 157249771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).