2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole

C35H34N2OS — CID 166908618

IUPAC2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole
SMILESCCC1(CC)c2ccccc2Oc2ccc(-c3c(C)c(C)c(-c4nnc(-c5ccccc5)s4)c(C)c3C)cc21
InChIInChI=1S/C35H34N2OS/c1-7-35(8-2)27-16-12-13-17-29(27)38-30-19-18-26(20-28(30)35)31-21(3)23(5)32(24(6)22(31)4)34-37-36-33(39-34)25-14-10-9-11-15-25/h9-20H,7-8H2,1-6H3
InChIKeyYOSDMYUDPNFWLP-UHFFFAOYSA-N
MW530.74 g/mol
LogP9.98
Rot. Bonds5

About 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole

2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 166908618) has the molecular formula C35H34N2OS and a molecular weight of 530.74 g/mol. Its IUPAC name is 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID166908618
Molecular FormulaC35H34N2OS
Molecular Weight530.74 g/mol
Exact Mass530.24
IUPAC Name2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole
SMILESCCC1(CC)c2ccccc2Oc2ccc(-c3c(C)c(C)c(-c4nnc(-c5ccccc5)s4)c(C)c3C)cc21
InChIInChI=1S/C35H34N2OS/c1-7-35(8-2)27-16-12-13-17-29(27)38-30-19-18-26(20-28(30)35)31-21(3)23(5)32(24(6)22(31)4)34-37-36-33(39-34)25-14-10-9-11-15-25/h9-20H,7-8H2,1-6H3
InChIKeyYOSDMYUDPNFWLP-UHFFFAOYSA-N
XLogP9.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole (CID 166908618) is 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole is CCC1(CC)c2ccccc2Oc2ccc(-c3c(C)c(C)c(-c4nnc(-c5ccccc5)s4)c(C)c3C)cc21.
What is the InChIKey of 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is YOSDMYUDPNFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2OS/c1-7-35(8-2)27-16-12-13-17-29(27)38-30-19-18-26(20-28(30)35)31-21(3)23(5)32(24(6)22(31)4)34-37-36-33(39-34)25-14-10-9-11-15-25/h9-20H,7-8H2,1-6H3.
What are the key properties of 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole?
2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 530.74 g/mol, XLogP of 9.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-diethylxanthen-2-yl)-2,3,5,6-tetramethylphenyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 166908618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).