4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline

C138H108N10O2 — CID 139441599

IUPAC4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cnc(-c6ccc(C(C)(C)CCC(C)(C)c7ccc(-c8nnc(-c9ccc%10c(c9)C9(c%11cc(-c%12ccc(N(c%13ccccc%13)c%13ccccc%13)cc%12)ccc%11-c%11ccc(-c%12nnc(-c%13ccc(C(C)(C)C)cc%13)o%12)cc%119)c9cc(-c%11ccc(N(c%12ccccc%12)c%12ccccc%12)cc%11)ccc9-%10)o8)cc7)cc6)nc5)ccc3-4)cn2)cc1
InChIInChI=1S/C138H108N10O2/c1-133(2,3)101-57-39-89(40-58-101)127-139-83-99(84-140-127)95-53-71-113-114-72-54-96(80-122(114)137(121(113)79-95)119-37-25-23-35-111(119)112-36-24-26-38-120(112)137)100-85-141-128(142-86-100)90-41-61-103(62-42-90)135(7,8)75-76-136(9,10)104-63-45-92(46-64-104)130-144-146-132(150-130)98-56-74-118-116-70-52-94(88-49-67-110(68-50-88)148(107-31-19-13-20-32-107)108-33-21-14-22-34-108)78-124(116)138(126(118)82-98)123-77-93(87-47-65-109(66-48-87)147(105-27-15-11-16-28-105)106-29-17-12-18-30-106)51-69-115(123)117-73-55-97(81-125(117)138)131-145-143-129(149-131)91-43-59-102(60-44-91)134(4,5)6/h11-74,77-86H,75-76H2,1-10H3
InChIKeyWHFUVGFMCOYIHT-UHFFFAOYSA-N
MW1938.45 g/mol
LogP34.96
Rot. Bonds21

About 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline

4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline (PubChem CID 139441599) has the molecular formula C138H108N10O2 and a molecular weight of 1938.45 g/mol. Its IUPAC name is 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
PubChem CID139441599
Molecular FormulaC138H108N10O2
Molecular Weight1938.45 g/mol
Exact Mass1936.87
IUPAC Name4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cnc(-c6ccc(C(C)(C)CCC(C)(C)c7ccc(-c8nnc(-c9ccc%10c(c9)C9(c%11cc(-c%12ccc(N(c%13ccccc%13)c%13ccccc%13)cc%12)ccc%11-c%11ccc(-c%12nnc(-c%13ccc(C(C)(C)C)cc%13)o%12)cc%119)c9cc(-c%11ccc(N(c%12ccccc%12)c%12ccccc%12)cc%11)ccc9-%10)o8)cc7)cc6)nc5)ccc3-4)cn2)cc1
InChIInChI=1S/C138H108N10O2/c1-133(2,3)101-57-39-89(40-58-101)127-139-83-99(84-140-127)95-53-71-113-114-72-54-96(80-122(114)137(121(113)79-95)119-37-25-23-35-111(119)112-36-24-26-38-120(112)137)100-85-141-128(142-86-100)90-41-61-103(62-42-90)135(7,8)75-76-136(9,10)104-63-45-92(46-64-104)130-144-146-132(150-130)98-56-74-118-116-70-52-94(88-49-67-110(68-50-88)148(107-31-19-13-20-32-107)108-33-21-14-22-34-108)78-124(116)138(126(118)82-98)123-77-93(87-47-65-109(66-48-87)147(105-27-15-11-16-28-105)106-29-17-12-18-30-106)51-69-115(123)117-73-55-97(81-125(117)138)131-145-143-129(149-131)91-43-59-102(60-44-91)134(4,5)6/h11-74,77-86H,75-76H2,1-10H3
InChIKeyWHFUVGFMCOYIHT-UHFFFAOYSA-N
XLogP34.96
TPSA135.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.45
LogP ≤ 534.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline (CID 139441599) is 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline is CC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cnc(-c6ccc(C(C)(C)CCC(C)(C)c7ccc(-c8nnc(-c9ccc%10c(c9)C9(c%11cc(-c%12ccc(N(c%13ccccc%13)c%13ccccc%13)cc%12)ccc%11-c%11ccc(-c%12nnc(-c%13ccc(C(C)(C)C)cc%13)o%12)cc%119)c9cc(-c%11ccc(N(c%12ccccc%12)c%12ccccc%12)cc%11)ccc9-%10)o8)cc7)cc6)nc5)ccc3-4)cn2)cc1.
What is the InChIKey of 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The InChIKey is WHFUVGFMCOYIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H108N10O2/c1-133(2,3)101-57-39-89(40-58-101)127-139-83-99(84-140-127)95-53-71-113-114-72-54-96(80-122(114)137(121(113)79-95)119-37-25-23-35-111(119)112-36-24-26-38-120(112)137)100-85-141-128(142-86-100)90-41-61-103(62-42-90)135(7,8)75-76-136(9,10)104-63-45-92(46-64-104)130-144-146-132(150-130)98-56-74-118-116-70-52-94(88-49-67-110(68-50-88)148(107-31-19-13-20-32-107)108-33-21-14-22-34-108)78-124(116)138(126(118)82-98)123-77-93(87-47-65-109(66-48-87)147(105-27-15-11-16-28-105)106-29-17-12-18-30-106)51-69-115(123)117-73-55-97(81-125(117)138)131-145-143-129(149-131)91-43-59-102(60-44-91)134(4,5)6/h11-74,77-86H,75-76H2,1-10H3.
What are the key properties of 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline has a molecular weight of 1938.45 g/mol, XLogP of 34.96, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2'-[5-[4-[5-[4-[5-[7'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2'-yl]pyrimidin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]-7'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139441599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).