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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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).