2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

C58H45N3 — CID 123388865

IUPAC2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
SMILESCc1ccc(C(c2ccc(C)cc2)C(C)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1
InChIInChI=1S/C58H45N3/c1-36-6-16-43(17-7-36)57(44-18-8-37(2)9-19-44)40(5)45-20-28-51-52-29-25-48(61(46-21-10-38(3)11-22-46)47-23-12-39(4)13-24-47)33-56(52)58(55(51)32-45)53-30-41(34-59)14-26-49(53)50-27-15-42(35-60)31-54(50)58/h6-33,40,57H,1-5H3
InChIKeyDHECNXWGATYSTA-UHFFFAOYSA-N
MW784.02 g/mol
LogP14.41
Rot. Bonds7

About 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (PubChem CID 123388865) has the molecular formula C58H45N3 and a molecular weight of 784.02 g/mol. Its IUPAC name is 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

Molecular Properties

Compound Name2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
PubChem CID123388865
Molecular FormulaC58H45N3
Molecular Weight784.02 g/mol
Exact Mass783.36
IUPAC Name2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
SMILESCc1ccc(C(c2ccc(C)cc2)C(C)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1
InChIInChI=1S/C58H45N3/c1-36-6-16-43(17-7-36)57(44-18-8-37(2)9-19-44)40(5)45-20-28-51-52-29-25-48(61(46-21-10-38(3)11-22-46)47-23-12-39(4)13-24-47)33-56(52)58(55(51)32-45)53-30-41(34-59)14-26-49(53)50-27-15-42(35-60)31-54(50)58/h6-33,40,57H,1-5H3
InChIKeyDHECNXWGATYSTA-UHFFFAOYSA-N
XLogP14.41
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.02
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
CID 170024729
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
2,7-dimethyl-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 118408607
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-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
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-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
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
4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
CID 134442098
4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
CID 139568322
2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
CID 102209369
2',7'-dimethyl-N-phenyl-N-[9-phenyl-9-(4-propan-2-ylphenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2-amine
CID 177067098

Frequently Asked Questions

What is the IUPAC name of 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The IUPAC name of 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) is 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.
What is the SMILES notation for 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The canonical SMILES for 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is Cc1ccc(C(c2ccc(C)cc2)C(C)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 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
The InChIKey is DHECNXWGATYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3/c1-36-6-16-43(17-7-36)57(44-18-8-37(2)9-19-44)40(5)45-20-28-51-52-29-25-48(61(46-21-10-38(3)11-22-46)47-23-12-39(4)13-24-47)33-56(52)58(55(51)32-45)53-30-41(34-59)14-26-49(53)50-27-15-42(35-60)31-54(50)58/h6-33,40,57H,1-5H3.
What are the key properties of 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?
2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile has a molecular weight of 784.02 g/mol, XLogP of 14.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[1,1-bis(4-methylphenyl)propan-2-yl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is sourced from PubChem (CID 123388865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).