2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole

C45H32N4O — CID 71086025

IUPAC2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc(C6C=Cc7c(c8ccccc8n7-c7ccccc7)C6)ccc54)cc3)o2)cc1
InChIInChI=1S/C45H32N4O/c1-29-15-17-30(18-16-29)44-46-47-45(50-44)31-19-23-35(24-20-31)49-41-14-8-6-12-37(41)39-28-33(22-26-43(39)49)32-21-25-42-38(27-32)36-11-5-7-13-40(36)48(42)34-9-3-2-4-10-34/h2-26,28,32H,27H2,1H3
InChIKeyZLCISVWBRBTHBU-UHFFFAOYSA-N
MW644.78 g/mol
LogP11.11
Rot. Bonds5

About 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 71086025) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
PubChem CID71086025
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc(C6C=Cc7c(c8ccccc8n7-c7ccccc7)C6)ccc54)cc3)o2)cc1
InChIInChI=1S/C45H32N4O/c1-29-15-17-30(18-16-29)44-46-47-45(50-44)31-19-23-35(24-20-31)49-41-14-8-6-12-37(41)39-28-33(22-26-43(39)49)32-21-25-42-38(27-32)36-11-5-7-13-40(36)48(42)34-9-3-2-4-10-34/h2-26,28,32H,27H2,1H3
InChIKeyZLCISVWBRBTHBU-UHFFFAOYSA-N
XLogP11.11
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diphenyl-4-[3-[9-(3-phenylphenyl)-3,4-dihydrocarbazol-3-yl]carbazol-9-yl]aniline
CID 166696096
3-[9-[3,5-bis(3-fluorophenyl)phenyl]-3,4-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163674925
4-[8-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-2-yl]benzonitrile
CID 135233863
2-phenyl-5-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 59489385
10-methyl-15-(9-phenyl-3,4-dihydrocarbazol-3-yl)-2,3,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 139443714
5-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenyl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene
CID 134301201
9-benzyl-1-phenyl-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)pyrido[3,4-b]indole
CID 145327325
9-phenyl-3-[9-[4-(3-phenylphenyl)-1,2-dihydroquinolin-2-yl]-3,4-dihydrocarbazol-3-yl]carbazole
CID 118535789
9-[4-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)-3,4-dihydrocarbazol-9-yl]phenyl]carbazole
CID 129272471
3-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenyl-3,4-dihydrocarbazole
CID 166953173
9-phenyl-1-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazole
CID 118228720
4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
CID 145186637

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole (CID 71086025) is 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc(C6C=Cc7c(c8ccccc8n7-c7ccccc7)C6)ccc54)cc3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is ZLCISVWBRBTHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c1-29-15-17-30(18-16-29)44-46-47-45(50-44)31-19-23-35(24-20-31)49-41-14-8-6-12-37(41)39-28-33(22-26-43(39)49)32-21-25-42-38(27-32)36-11-5-7-13-40(36)48(42)34-9-3-2-4-10-34/h2-26,28,32H,27H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 644.78 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71086025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).