2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine

C67H46N2 — CID 167177680

IUPAC2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C67H46N2/c1-5-17-47(18-6-1)49-29-36-56(37-30-49)69(57-38-31-50(32-39-57)48-19-7-2-8-20-48)58-42-44-65-62(46-58)60-26-14-16-28-64(60)67(65)63-27-15-13-25-59(63)61-43-35-52(45-66(61)67)51-33-40-55(41-34-51)68(53-21-9-3-10-22-53)54-23-11-4-12-24-54/h1-46H
InChIKeyYMOZDKUSQYHLTF-UHFFFAOYSA-N
MW879.12 g/mol
LogP17.97
Rot. Bonds9

About 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine

2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine (PubChem CID 167177680) has the molecular formula C67H46N2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

Compound Name2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
PubChem CID167177680
Molecular FormulaC67H46N2
Molecular Weight879.12 g/mol
Exact Mass878.37
IUPAC Name2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C67H46N2/c1-5-17-47(18-6-1)49-29-36-56(37-30-49)69(57-38-31-50(32-39-57)48-19-7-2-8-20-48)58-42-44-65-62(46-58)60-26-14-16-28-64(60)67(65)63-27-15-13-25-59(63)61-43-35-52(45-66(61)67)51-33-40-55(41-34-51)68(53-21-9-3-10-22-53)54-23-11-4-12-24-54/h1-46H
InChIKeyYMOZDKUSQYHLTF-UHFFFAOYSA-N
XLogP17.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 121423944
3-N,3-N,3-N',3-N'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167236339
N,N-bis[4-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 168750058
3-N-phenyl-3-N,3-N',3-N'-tris(3-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167177981
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 166663853
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 166663855
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093

Frequently Asked Questions

What is the IUPAC name of 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine?
The IUPAC name of 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine (CID 167177680) is 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine.
What is the SMILES notation for 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine?
The canonical SMILES for 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)cc2)cc1.
What is the InChIKey of 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine?
The InChIKey is YMOZDKUSQYHLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2/c1-5-17-47(18-6-1)49-29-36-56(37-30-49)69(57-38-31-50(32-39-57)48-19-7-2-8-20-48)58-42-44-65-62(46-58)60-26-14-16-28-64(60)67(65)63-27-15-13-25-59(63)61-43-35-52(45-66(61)67)51-33-40-55(41-34-51)68(53-21-9-3-10-22-53)54-23-11-4-12-24-54/h1-46H.
What are the key properties of 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine?
2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 879.12 g/mol, XLogP of 17.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 167177680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).