5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole

C54H39N5O — CID 59499416

IUPAC5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C)cc4c4cc(C)ccc43)ccc1n2-c1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C54H39N5O/c1-32-10-20-47-41(26-32)42-27-33(2)11-21-48(42)58(47)39-18-24-51-45(30-39)46-31-40(59-49-22-12-34(3)28-43(49)44-29-35(4)13-23-50(44)59)19-25-52(46)57(51)38-16-14-37(15-17-38)54-55-53(56-60-54)36-8-6-5-7-9-36/h5-31H,1-4H3
InChIKeyOBDJKRLKDIXELH-UHFFFAOYSA-N
MW773.94 g/mol
LogP13.93
Rot. Bonds5

About 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole

5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 59499416) has the molecular formula C54H39N5O and a molecular weight of 773.94 g/mol. Its IUPAC name is 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID59499416
Molecular FormulaC54H39N5O
Molecular Weight773.94 g/mol
Exact Mass773.32
IUPAC Name5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C)cc4c4cc(C)ccc43)ccc1n2-c1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C54H39N5O/c1-32-10-20-47-41(26-32)42-27-33(2)11-21-48(42)58(47)39-18-24-51-45(30-39)46-31-40(59-49-22-12-34(3)28-43(49)44-29-35(4)13-23-50(44)59)19-25-52(46)57(51)38-16-14-37(15-17-38)54-55-53(56-60-54)36-8-6-5-7-9-36/h5-31H,1-4H3
InChIKeyOBDJKRLKDIXELH-UHFFFAOYSA-N
XLogP13.93
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-carbazol-9-ylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 59499399
5-[4-(3-tert-butylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499402
5-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499412
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
5-[4-[3-(3-naphthalen-1-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole;5-[4-[3-(3-naphthalen-2-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole;3-phenyl-5-[4-[3-(3-phenylcarbazol-9-yl)carbazol-9-yl]phenyl]-1,2,4-oxadiazole
CID 159091440
N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 59499419
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
CID 126730044
3,6-dimethyl-9-[6-methyl-9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 59412024
3-carbazol-9-yl-9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 148633406
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162055470
3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90308422
3-carbazol-9-yl-9-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 130353815

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole (CID 59499416) is 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C)cc4c4cc(C)ccc43)ccc1n2-c1ccc(-c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OBDJKRLKDIXELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5O/c1-32-10-20-47-41(26-32)42-27-33(2)11-21-48(42)58(47)39-18-24-51-45(30-39)46-31-40(59-49-22-12-34(3)28-43(49)44-29-35(4)13-23-50(44)59)19-25-52(46)57(51)38-16-14-37(15-17-38)54-55-53(56-60-54)36-8-6-5-7-9-36/h5-31H,1-4H3.
What are the key properties of 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole?
5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 773.94 g/mol, XLogP of 13.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,6-bis(3,6-dimethylcarbazol-9-yl)carbazol-9-yl]phenyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 59499416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).