N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine

C39H28N4O — CID 58903535

IUPACN-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
SMILESCc1ccccc1-c1nnc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)o1
InChIInChI=1S/C39H28N4O/c1-27-12-8-9-17-33(27)39-41-40-38(44-39)28-20-22-31(23-21-28)42(29-13-4-2-5-14-29)32-24-25-37-35(26-32)34-18-10-11-19-36(34)43(37)30-15-6-3-7-16-30/h2-26H,1H3
InChIKeyHEQVXTUFJPHZSW-UHFFFAOYSA-N
MW568.68 g/mol
LogP10.28
Rot. Bonds6

About N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine

N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine (PubChem CID 58903535) has the molecular formula C39H28N4O and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
PubChem CID58903535
Molecular FormulaC39H28N4O
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC NameN-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
SMILESCc1ccccc1-c1nnc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)o1
InChIInChI=1S/C39H28N4O/c1-27-12-8-9-17-33(27)39-41-40-38(44-39)28-20-22-31(23-21-28)42(29-13-4-2-5-14-29)32-24-25-37-35(26-32)34-18-10-11-19-36(34)43(37)30-15-6-3-7-16-30/h2-26H,1H3
InChIKeyHEQVXTUFJPHZSW-UHFFFAOYSA-N
XLogP10.28
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The IUPAC name of N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine (CID 58903535) is N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine.
What is the SMILES notation for N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The canonical SMILES for N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine is Cc1ccccc1-c1nnc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)o1.
What is the InChIKey of N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The InChIKey is HEQVXTUFJPHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O/c1-27-12-8-9-17-33(27)39-41-40-38(44-39)28-20-22-31(23-21-28)42(29-13-4-2-5-14-29)32-24-25-37-35(26-32)34-18-10-11-19-36(34)43(37)30-15-6-3-7-16-30/h2-26H,1H3.
What are the key properties of N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 568.68 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 58903535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).