2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole

C39H23N5O — CID 90432833

IUPAC2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)cc3)o2)cc1
InChIInChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)31-23-36-30(22-35(31)43)27-12-4-5-14-29(27)37-40-32-15-7-9-17-34(32)44(36)37/h1-23H
InChIKeyGCQJEAXPILLHFW-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.61
Rot. Bonds3

About 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 90432833) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole
PubChem CID90432833
Molecular FormulaC39H23N5O
Molecular Weight577.65 g/mol
Exact Mass577.19
IUPAC Name2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)cc3)o2)cc1
InChIInChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)31-23-36-30(22-35(31)43)27-12-4-5-14-29(27)37-40-32-15-7-9-17-34(32)44(36)37/h1-23H
InChIKeyGCQJEAXPILLHFW-UHFFFAOYSA-N
XLogP9.61
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzhydryl-5-[2-(1H-benzimidazol-2-yl)quinolin-4-yl]-1,3,4-oxadiazole
CID 177697987
4-[5-[2-(1H-benzimidazol-2-yl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]aniline
CID 177698077
2-[2-(1H-benzimidazol-2-yl)quinolin-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 177698296
N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]-5,8-bis(2-phenylphenyl)quinoxalin-2-yl]aniline
CID 57739345
N-[4-[3-[4-[N-naphthalen-1-yl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]phenyl]quinoxalin-2-yl]phenyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]naphthalen-1-amine
CID 57739356
N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]aniline
CID 57739444
2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole
CID 67210537
2-methyl-5-[7-methyl-2-propyl-3-[[2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole
CID 67210541
(E)-{2-[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene}acetonitrile
CID 67210914
2-[6-[[4-Methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
CID 67210918
2-[4-[11,11-Dimethyl-16-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7,15-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),3,5,8,12,14(18),16-heptaen-6-yl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 68229246
1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate
CID 88898579

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole (CID 90432833) is 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is GCQJEAXPILLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)31-23-36-30(22-35(31)43)27-12-4-5-14-29(27)37-40-32-15-7-9-17-34(32)44(36)37/h1-23H.
What are the key properties of 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 577.65 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaen-20-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).