2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole

C42H32N4O — CID 139237924

IUPAC2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3C)ccc1-c1nnc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4C)cc2C)o1
InChIInChI=1S/C42H32N4O/c1-25-21-27(29-15-19-39-35(23-29)33-9-5-7-11-37(33)45(39)3)13-17-31(25)41-43-44-42(47-41)32-18-14-28(22-26(32)2)30-16-20-40-36(24-30)34-10-6-8-12-38(34)46(40)4/h5-24H,1-4H3
InChIKeyTXHFSOMKWJMLJC-UHFFFAOYSA-N
MW608.75 g/mol
LogP10.64
Rot. Bonds4

About 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole

2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 139237924) has the molecular formula C42H32N4O and a molecular weight of 608.75 g/mol. Its IUPAC name is 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole
PubChem CID139237924
Molecular FormulaC42H32N4O
Molecular Weight608.75 g/mol
Exact Mass608.26
IUPAC Name2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3C)ccc1-c1nnc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4C)cc2C)o1
InChIInChI=1S/C42H32N4O/c1-25-21-27(29-15-19-39-35(23-29)33-9-5-7-11-37(33)45(39)3)13-17-31(25)41-43-44-42(47-41)32-18-14-28(22-26(32)2)30-16-20-40-36(24-30)34-10-6-8-12-38(34)46(40)4/h5-24H,1-4H3
InChIKeyTXHFSOMKWJMLJC-UHFFFAOYSA-N
XLogP10.64
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaen-22-yl]-5-phenyl-1,3,4-oxadiazole
CID 137651070
2-[(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaen-22-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 137659110
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155552319
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 155556585
2-[4-[Bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155562117
2-[4-[Bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155565000
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 155566721
2-[4-[Bis(1-chloroindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 172449725
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole (CID 139237924) is 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole is Cc1cc(-c2ccc3c(c2)c2ccccc2n3C)ccc1-c1nnc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4C)cc2C)o1.
What is the InChIKey of 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is TXHFSOMKWJMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O/c1-25-21-27(29-15-19-39-35(23-29)33-9-5-7-11-37(33)45(39)3)13-17-31(25)41-43-44-42(47-41)32-18-14-28(22-26(32)2)30-16-20-40-36(24-30)34-10-6-8-12-38(34)46(40)4/h5-24H,1-4H3.
What are the key properties of 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 608.75 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139237924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).