N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C65H52N2 — CID 129181008

IUPACN-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CCC(N(c2ccc(C3=CC=C(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)CC3)cc2)C2CC=CC3=C2C=CCC3)C=C1
InChIInChI=1S/C65H52N2/c1-3-16-45(17-4-1)46-30-36-51(37-31-46)66(54-42-43-59-58-25-11-14-28-62(58)65(63(59)44-54)60-26-12-9-23-56(60)57-24-10-13-27-61(57)65)52-38-32-47(33-39-52)48-34-40-53(41-35-48)67(50-20-5-2-6-21-50)64-29-15-19-49-18-7-8-22-55(49)64/h1-6,8-17,19-20,22-28,30-32,34-38,40-44,50,64H,7,18,21,29,33,39H2
InChIKeyREPKHMLFKLIHMA-UHFFFAOYSA-N
MW861.15 g/mol
LogP16.26
Rot. Bonds8

About N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 129181008) has the molecular formula C65H52N2 and a molecular weight of 861.15 g/mol. Its IUPAC name is N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID129181008
Molecular FormulaC65H52N2
Molecular Weight861.15 g/mol
Exact Mass860.41
IUPAC NameN-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CCC(N(c2ccc(C3=CC=C(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)CC3)cc2)C2CC=CC3=C2C=CCC3)C=C1
InChIInChI=1S/C65H52N2/c1-3-16-45(17-4-1)46-30-36-51(37-31-46)66(54-42-43-59-58-25-11-14-28-62(58)65(63(59)44-54)60-26-12-9-23-56(60)57-24-10-13-27-61(57)65)52-38-32-47(33-39-52)48-34-40-53(41-35-48)67(50-20-5-2-6-21-50)64-29-15-19-49-18-7-8-22-55(49)64/h1-6,8-17,19-20,22-28,30-32,34-38,40-44,50,64H,7,18,21,29,33,39H2
InChIKeyREPKHMLFKLIHMA-UHFFFAOYSA-N
XLogP16.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine with MolForge

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Related Compounds

N-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)fluoren-2-amine
CID 146509977
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155222794
4-phenyl-N-[4-[4-(9-phenylfluoren-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 70822819
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine
CID 160633282
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine
CID 138581498
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
4-cyclohexa-2,4-dien-1-yl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 145474495
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
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
4-[7-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]-9,9-dimethylfluoren-2-yl]-2,5-dimethyl-N,N-diphenylaniline;N-cyclohexa-2,4-dien-1-yl-4-[9,9-dimethyl-7-[4-(N-phenylanilino)phenyl]fluoren-2-yl]-N-phenylaniline;4-[7-[2,5-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-2,5-dimethyl-N,N-bis(4-methylphenyl)aniline;N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)aniline
CID 159949739

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 129181008) is N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is C1=CCC(N(c2ccc(C3=CC=C(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)CC3)cc2)C2CC=CC3=C2C=CCC3)C=C1.
What is the InChIKey of N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is REPKHMLFKLIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N2/c1-3-16-45(17-4-1)46-30-36-51(37-31-46)66(54-42-43-59-58-25-11-14-28-62(58)65(63(59)44-54)60-26-12-9-23-56(60)57-24-10-13-27-61(57)65)52-38-32-47(33-39-52)48-34-40-53(41-35-48)67(50-20-5-2-6-21-50)64-29-15-19-49-18-7-8-22-55(49)64/h1-6,8-17,19-20,22-28,30-32,34-38,40-44,50,64H,7,18,21,29,33,39H2.
What are the key properties of N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 861.15 g/mol, XLogP of 16.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 129181008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).