2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole

C71H57N3S — CID 58471982

IUPAC2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole
SMILESCC(C)Cc1ccc(C2(c3cccc(-c4cc(-c5cccc(C6(c7ccc(CC(C)C)cc7)c7ccccc7-c7ccccc76)c5)cc(-c5nnc(-c6cccnc6)s5)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C71H57N3S/c1-46(2)38-48-29-33-56(34-30-48)70(64-25-9-5-21-60(64)61-22-6-10-26-65(61)70)58-19-13-16-50(43-58)53-40-54(42-55(41-53)69-74-73-68(75-69)52-18-15-37-72-45-52)51-17-14-20-59(44-51)71(57-35-31-49(32-36-57)39-47(3)4)66-27-11-7-23-62(66)63-24-8-12-28-67(63)71/h5-37,40-47H,38-39H2,1-4H3
InChIKeyWOZMWLAHLLUTKO-UHFFFAOYSA-N
MW984.32 g/mol
LogP17.72
Rot. Bonds12

About 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole

2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole (PubChem CID 58471982) has the molecular formula C71H57N3S and a molecular weight of 984.32 g/mol. Its IUPAC name is 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole
PubChem CID58471982
Molecular FormulaC71H57N3S
Molecular Weight984.32 g/mol
Exact Mass983.43
IUPAC Name2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole
SMILESCC(C)Cc1ccc(C2(c3cccc(-c4cc(-c5cccc(C6(c7ccc(CC(C)C)cc7)c7ccccc7-c7ccccc76)c5)cc(-c5nnc(-c6cccnc6)s5)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C71H57N3S/c1-46(2)38-48-29-33-56(34-30-48)70(64-25-9-5-21-60(64)61-22-6-10-26-65(61)70)58-19-13-16-50(43-58)53-40-54(42-55(41-53)69-74-73-68(75-69)52-18-15-37-72-45-52)51-17-14-20-59(44-51)71(57-35-31-49(32-36-57)39-47(3)4)66-27-11-7-23-62(66)63-24-8-12-28-67(63)71/h5-37,40-47H,38-39H2,1-4H3
InChIKeyWOZMWLAHLLUTKO-UHFFFAOYSA-N
XLogP17.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.32
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)-5-[3-(3-pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 164785730
2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 58471983
9-[4-[5-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 59413542
3-[3-[3-(9,9-diphenylfluoren-2-yl)-5-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116760
2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-1-phenylbenzimidazole
CID 58471989
2,4-diphenyl-6-[3-[9-(3-pyridin-3-ylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine
CID 137452000
2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146631972
2-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146633258
4-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146631917
9,9-bis[3-(3-phenylphenyl)phenyl]fluorene
CID 140873482
2-(9,9-dimethylfluoren-2-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-(9,9-diphenylfluoren-2-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 159513755
2-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 130375020

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole (CID 58471982) is 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole is CC(C)Cc1ccc(C2(c3cccc(-c4cc(-c5cccc(C6(c7ccc(CC(C)C)cc7)c7ccccc7-c7ccccc76)c5)cc(-c5nnc(-c6cccnc6)s5)c4)c3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole?
The InChIKey is WOZMWLAHLLUTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H57N3S/c1-46(2)38-48-29-33-56(34-30-48)70(64-25-9-5-21-60(64)61-22-6-10-26-65(61)70)58-19-13-16-50(43-58)53-40-54(42-55(41-53)69-74-73-68(75-69)52-18-15-37-72-45-52)51-17-14-20-59(44-51)71(57-35-31-49(32-36-57)39-47(3)4)66-27-11-7-23-62(66)63-24-8-12-28-67(63)71/h5-37,40-47H,38-39H2,1-4H3.
What are the key properties of 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole?
2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole has a molecular weight of 984.32 g/mol, XLogP of 17.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole is sourced from PubChem (CID 58471982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).