[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone

C48H39F4N3O2 — CID 88586992

IUPAC[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
SMILESO=C(c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C48H39F4N3O2/c49-47(50)48(51,52)29-57-41-23-13-12-22-36(41)45(56)33-24-25-40-37(26-33)38-27-39(34-20-10-11-21-35(34)44(38)55(40)28-30-14-4-1-5-15-30)46-53-42(31-16-6-2-7-17-31)43(54-46)32-18-8-3-9-19-32/h2-3,6-13,16-27,30,47H,1,4-5,14-15,28-29H2,(H,53,54)
InChIKeyMXUYEVDWTFRZIU-UHFFFAOYSA-N
MW765.85 g/mol
LogP12.76
Rot. Bonds11

About [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone

[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone (PubChem CID 88586992) has the molecular formula C48H39F4N3O2 and a molecular weight of 765.85 g/mol. Its IUPAC name is [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone.

Molecular Properties

Compound Name[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
PubChem CID88586992
Molecular FormulaC48H39F4N3O2
Molecular Weight765.85 g/mol
Exact Mass765.30
IUPAC Name[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
SMILESO=C(c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C48H39F4N3O2/c49-47(50)48(51,52)29-57-41-23-13-12-22-36(41)45(56)33-24-25-40-37(26-33)38-27-39(34-20-10-11-21-35(34)44(38)55(40)28-30-14-4-1-5-15-30)46-53-42(31-16-6-2-7-17-31)43(54-46)32-18-8-3-9-19-32/h2-3,6-13,16-27,30,47H,1,4-5,14-15,28-29H2,(H,53,54)
InChIKeyMXUYEVDWTFRZIU-UHFFFAOYSA-N
XLogP12.76
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.85
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The IUPAC name of [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone (CID 88586992) is [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone.
What is the SMILES notation for [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The canonical SMILES for [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone is O=C(c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The InChIKey is MXUYEVDWTFRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39F4N3O2/c49-47(50)48(51,52)29-57-41-23-13-12-22-36(41)45(56)33-24-25-40-37(26-33)38-27-39(34-20-10-11-21-35(34)44(38)55(40)28-30-14-4-1-5-15-30)46-53-42(31-16-6-2-7-17-31)43(54-46)32-18-8-3-9-19-32/h2-3,6-13,16-27,30,47H,1,4-5,14-15,28-29H2,(H,53,54).
What are the key properties of [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone has a molecular weight of 765.85 g/mol, XLogP of 12.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone is sourced from PubChem (CID 88586992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).