2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole

C70H44N8O — CID 122593852

IUPAC2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2ccc(-c3ccnc(-c4cccc(-n5c6ccccc6c6ccc(-c7nnc(-c8ccc9c%10ccccc%10n(-c%10cccc(-c%11nccc(-c%12ccc(-c%13ccccc%13)cc%12)n%11)c%10)c9c8)o7)cc65)c4)n3)cc2)cc1
InChIInChI=1S/C70H44N8O/c1-3-13-45(14-4-1)47-25-29-49(30-26-47)61-37-39-71-67(73-61)51-17-11-19-55(41-51)77-63-23-9-7-21-57(63)59-35-33-53(43-65(59)77)69-75-76-70(79-69)54-34-36-60-58-22-8-10-24-64(58)78(66(60)44-54)56-20-12-18-52(42-56)68-72-40-38-62(74-68)50-31-27-48(28-32-50)46-15-5-2-6-16-46/h1-44H
InChIKeyZGUXCWZKIYGECF-UHFFFAOYSA-N
MW1013.18 g/mol
LogP17.18
Rot. Bonds10

About 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole

2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole (PubChem CID 122593852) has the molecular formula C70H44N8O and a molecular weight of 1013.18 g/mol. Its IUPAC name is 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole
PubChem CID122593852
Molecular FormulaC70H44N8O
Molecular Weight1013.18 g/mol
Exact Mass1012.36
IUPAC Name2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2ccc(-c3ccnc(-c4cccc(-n5c6ccccc6c6ccc(-c7nnc(-c8ccc9c%10ccccc%10n(-c%10cccc(-c%11nccc(-c%12ccc(-c%13ccccc%13)cc%12)n%11)c%10)c9c8)o7)cc65)c4)n3)cc2)cc1
InChIInChI=1S/C70H44N8O/c1-3-13-45(14-4-1)47-25-29-49(30-26-47)61-37-39-71-67(73-61)51-17-11-19-55(41-51)77-63-23-9-7-21-57(63)59-35-33-53(43-65(59)77)69-75-76-70(79-69)54-34-36-60-58-22-8-10-24-64(58)78(66(60)44-54)56-20-12-18-52(42-56)68-72-40-38-62(74-68)50-31-27-48(28-32-50)46-15-5-2-6-16-46/h1-44H
InChIKeyZGUXCWZKIYGECF-UHFFFAOYSA-N
XLogP17.18
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.18
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole (CID 122593852) is 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole is c1ccc(-c2ccc(-c3ccnc(-c4cccc(-n5c6ccccc6c6ccc(-c7nnc(-c8ccc9c%10ccccc%10n(-c%10cccc(-c%11nccc(-c%12ccc(-c%13ccccc%13)cc%12)n%11)c%10)c9c8)o7)cc65)c4)n3)cc2)cc1.
What is the InChIKey of 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole?
The InChIKey is ZGUXCWZKIYGECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N8O/c1-3-13-45(14-4-1)47-25-29-49(30-26-47)61-37-39-71-67(73-61)51-17-11-19-55(41-51)77-63-23-9-7-21-57(63)59-35-33-53(43-65(59)77)69-75-76-70(79-69)54-34-36-60-58-22-8-10-24-64(58)78(66(60)44-54)56-20-12-18-52(42-56)68-72-40-38-62(74-68)50-31-27-48(28-32-50)46-15-5-2-6-16-46/h1-44H.
What are the key properties of 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole?
2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole has a molecular weight of 1013.18 g/mol, XLogP of 17.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).