2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole

C36H20N2OS — CID 90362601

IUPAC2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)oc3cc(-c5cc6ccc7cccc8ccc(c5)c6c78)ccc34)s2)cc1
InChIInChI=1S/C36H20N2OS/c1-2-5-23(6-3-1)35-37-38-36(40-35)27-14-16-30-29-15-13-24(19-31(29)39-32(30)20-27)28-17-25-11-9-21-7-4-8-22-10-12-26(18-28)34(25)33(21)22/h1-20H
InChIKeyAYPKKDLIXOKOBJ-UHFFFAOYSA-N
MW528.64 g/mol
LogP10.34
Rot. Bonds3

About 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole

2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole (PubChem CID 90362601) has the molecular formula C36H20N2OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole
PubChem CID90362601
Molecular FormulaC36H20N2OS
Molecular Weight528.64 g/mol
Exact Mass528.13
IUPAC Name2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)oc3cc(-c5cc6ccc7cccc8ccc(c5)c6c78)ccc34)s2)cc1
InChIInChI=1S/C36H20N2OS/c1-2-5-23(6-3-1)35-37-38-36(40-35)27-14-16-30-29-15-13-24(19-31(29)39-32(30)20-27)28-17-25-11-9-21-7-4-8-22-10-12-26(18-28)34(25)33(21)22/h1-20H
InChIKeyAYPKKDLIXOKOBJ-UHFFFAOYSA-N
XLogP10.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-3-yl-4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410659
2-(7-naphthalen-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 142491219
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[4-(7-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 170213966
2,4-diphenyl-6-[6-[7-(3-phenylphenyl)dibenzofuran-3-yl]naphthalen-2-yl]-1,3,5-triazine
CID 171596932
2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 170213969
4-dibenzofuran-3-yl-6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidine
CID 167411544
2-naphthalen-2-yl-4-(6-naphtho[2,3-b][1]benzofuran-3-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 146919730
2-phenyl-4-(4-phenylphenyl)-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 166952902
3-naphthalen-2-yldibenzofuran
CID 68932481
2-dibenzofuran-3-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 139571676
2,4-dinaphthalen-2-yl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176616855
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545443

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole (CID 90362601) is 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole is c1ccc(-c2nnc(-c3ccc4c(c3)oc3cc(-c5cc6ccc7cccc8ccc(c5)c6c78)ccc34)s2)cc1.
What is the InChIKey of 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole?
The InChIKey is AYPKKDLIXOKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2OS/c1-2-5-23(6-3-1)35-37-38-36(40-35)27-14-16-30-29-15-13-24(19-31(29)39-32(30)20-27)28-17-25-11-9-21-7-4-8-22-10-12-26(18-28)34(25)33(21)22/h1-20H.
What are the key properties of 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole?
2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole has a molecular weight of 528.64 g/mol, XLogP of 10.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 90362601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).