2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane

C42H49N3O — CID 162059761

IUPAC2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane
SMILESC.C.C.C.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C38H33N3O.4CH4/c1-3-27(25-26(2)41-35-15-9-7-13-33(35)34-14-8-10-16-36(34)41)28-17-19-29(20-18-28)30-21-23-32(24-22-30)38-40-39-37(42-38)31-11-5-4-6-12-31;;;;/h4-24,26-27H,3,25H2,1-2H3;4*1H4
InChIKeyYZRCANVGYCVEHX-UHFFFAOYSA-N
MW611.87 g/mol
LogP12.87
Rot. Bonds8

About 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane

2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane (PubChem CID 162059761) has the molecular formula C42H49N3O and a molecular weight of 611.87 g/mol. Its IUPAC name is 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane.

Molecular Properties

Compound Name2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane
PubChem CID162059761
Molecular FormulaC42H49N3O
Molecular Weight611.87 g/mol
Exact Mass611.39
IUPAC Name2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane
SMILESC.C.C.C.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C38H33N3O.4CH4/c1-3-27(25-26(2)41-35-15-9-7-13-33(35)34-14-8-10-16-36(34)41)28-17-19-29(20-18-28)30-21-23-32(24-22-30)38-40-39-37(42-38)31-11-5-4-6-12-31;;;;/h4-24,26-27H,3,25H2,1-2H3;4*1H4
InChIKeyYZRCANVGYCVEHX-UHFFFAOYSA-N
XLogP12.87
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[5-(9-ethylcarbazol-3-yl)hexan-3-yl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522301
2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane
CID 157441624
N-[4-[4-[3-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-9-carbazol-9-yl-7-[4-(4-carbazol-9-ylphenyl)phenyl]decan-5-yl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59742274
2-phenyl-5-[4-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]hexan-2-yl]phenyl]-1,3,4-oxadiazole
CID 71105342
2-[4-(4-butan-2-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522274
9-[4-[4-[7-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)phenyl]octan-3-yl]phenyl]phenyl]-3,6-dimethylcarbazole
CID 59742251
N-[4-[4-[6-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-2-[4-(4-carbazol-9-ylphenyl)phenyl]octan-4-yl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;methane
CID 159506351
dodecyl 2-(3-carbazol-9-ylbutyl)-2-methyl-4-[4-[4-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]hexanoate
CID 23522303
9-butan-2-yl-3-[3-(4-propan-2-ylphenyl)phenyl]carbazole
CID 167189366
2-phenyl-5-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 59489385
butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole
CID 158846419
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane?
The IUPAC name of 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane (CID 162059761) is 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane.
What is the SMILES notation for 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane?
The canonical SMILES for 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane is C.C.C.C.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane?
The InChIKey is YZRCANVGYCVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O.4CH4/c1-3-27(25-26(2)41-35-15-9-7-13-33(35)34-14-8-10-16-36(34)41)28-17-19-29(20-18-28)30-21-23-32(24-22-30)38-40-39-37(42-38)31-11-5-4-6-12-31;;;;/h4-24,26-27H,3,25H2,1-2H3;4*1H4.
What are the key properties of 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane?
2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane has a molecular weight of 611.87 g/mol, XLogP of 12.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane is sourced from PubChem (CID 162059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).