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

C40H30N4O — CID 58903558

IUPACN-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
SMILESCc1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)o2)cc1C
InChIInChI=1S/C40H30N4O/c1-27-17-18-30(25-28(27)2)40-42-41-39(45-40)29-19-21-33(22-20-29)43(31-11-5-3-6-12-31)34-23-24-38-36(26-34)35-15-9-10-16-37(35)44(38)32-13-7-4-8-14-32/h3-26H,1-2H3
InChIKeyJIFVQWFAYGKRLH-UHFFFAOYSA-N
MW582.71 g/mol
LogP10.59
Rot. Bonds6

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

N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine (PubChem CID 58903558) has the molecular formula C40H30N4O and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
PubChem CID58903558
Molecular FormulaC40H30N4O
Molecular Weight582.71 g/mol
Exact Mass582.24
IUPAC NameN-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine
SMILESCc1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)o2)cc1C
InChIInChI=1S/C40H30N4O/c1-27-17-18-30(25-28(27)2)40-42-41-39(45-40)29-19-21-33(22-20-29)43(31-11-5-3-6-12-31)34-23-24-38-36(26-34)35-15-9-10-16-37(35)44(38)32-13-7-4-8-14-32/h3-26H,1-2H3
InChIKeyJIFVQWFAYGKRLH-UHFFFAOYSA-N
XLogP10.59
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Acetonitrile;2-[4,5-di(carbazol-9-yl)-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 168345674
2-(2-Carbazol-9-ylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 59806411
9-{4-[5-(4-t-Butylphenyl)-[1,3,4] oxadiazol-2-yl]-benzyl}-9h-carbazole
CID 101416588
2,5-Bis(3-carbazol-9-ylphenyl)-1,3,4-oxadiazole
CID 102168461
2,5-Bis(2-(9h-carbazole-9-yl)phenyl)-1,3,4-oxadiazole
CID 102521602
2-[4,5-Di(carbazol-9-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 122661578
2-[3,5-Di(carbazol-9-yl)phenyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 68023475
2-(4-tert-butylphenyl)-5-[4-[6-[4-[5-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-9H-carbazol-3-yl]phenyl]-1,3,4-oxadiazole
CID 70904501
2-[9-(3-Fluoropropyl)carbazol-3-yl]-1,3,4-oxadiazole
CID 78425829
6-[2-(Diethylamino)ethyl]-10-fluoro-9-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrocyclopenta[c]carbazol-3-one
CID 117865206
2-[4,5-Di(carbazol-9-yl)-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 122661579
2-[4,5-Di(carbazol-9-yl)-2-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole
CID 122661610

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The IUPAC name of N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine (CID 58903558) is N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine.
What is the SMILES notation for N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The canonical SMILES for N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine is Cc1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)o2)cc1C.
What is the InChIKey of N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
The InChIKey is JIFVQWFAYGKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O/c1-27-17-18-30(25-28(27)2)40-42-41-39(45-40)29-19-21-33(22-20-29)43(31-11-5-3-6-12-31)34-23-24-38-36(26-34)35-15-9-10-16-37(35)44(38)32-13-7-4-8-14-32/h3-26H,1-2H3.
What are the key properties of N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine?
N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 582.71 g/mol, XLogP of 10.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 58903558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).