ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

C57H48N4 — CID 142355523

IUPACethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
SMILESCC.CC1=CC=C(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)CC1
InChIInChI=1S/C55H42N4.C2H6/c1-35-5-15-41(16-6-35)58(42-17-7-36(2)8-18-42)45-23-27-49-50-28-24-46(59(43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44)32-54(50)55(53(49)31-45)51-29-39(33-56)13-25-47(51)48-26-14-40(34-57)30-52(48)55;1-2/h5-11,13-21,23-32H,12,22H2,1-4H3;1-2H3
InChIKeyFTLWAXURYSYKQT-UHFFFAOYSA-N
MW789.04 g/mol
LogP14.96
Rot. Bonds6

About ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (PubChem CID 142355523) has the molecular formula C57H48N4 and a molecular weight of 789.04 g/mol. Its IUPAC name is ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

Molecular Properties

Compound Nameethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
PubChem CID142355523
Molecular FormulaC57H48N4
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Nameethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
SMILESCC.CC1=CC=C(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)CC1
InChIInChI=1S/C55H42N4.C2H6/c1-35-5-15-41(16-6-35)58(42-17-7-36(2)8-18-42)45-23-27-49-50-28-24-46(59(43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44)32-54(50)55(53(49)31-45)51-29-39(33-56)13-25-47(51)48-26-14-40(34-57)30-52(48)55;1-2/h5-11,13-21,23-32H,12,22H2,1-4H3;1-2H3
InChIKeyFTLWAXURYSYKQT-UHFFFAOYSA-N
XLogP14.96
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile with MolForge

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Related Compounds

2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
CID 134445079
2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
CID 170024729
2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
CID 123388865
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
2,7-dimethyl-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 118408607
4-methyl-N-[4-[4-(N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]-N-phenylaniline
CID 70809771
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 138571645
4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
CID 145347983
2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
CID 102209369
9,9-bis(2,4-dimethylphenyl)-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine
CID 139762405
2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-2-N,2-N',7-N,7-N'-tetrakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 57337080
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 70848334

Frequently Asked Questions

What is the IUPAC name of ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The IUPAC name of ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (CID 142355523) is ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.
What is the SMILES notation for ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The canonical SMILES for ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is CC.CC1=CC=C(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)CC1.
What is the InChIKey of ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The InChIKey is FTLWAXURYSYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4.C2H6/c1-35-5-15-41(16-6-35)58(42-17-7-36(2)8-18-42)45-23-27-49-50-28-24-46(59(43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44)32-54(50)55(53(49)31-45)51-29-39(33-56)13-25-47(51)48-26-14-40(34-57)30-52(48)55;1-2/h5-11,13-21,23-32H,12,22H2,1-4H3;1-2H3.
What are the key properties of ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile has a molecular weight of 789.04 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2'-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is sourced from PubChem (CID 142355523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).