2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine

C66H43NO — CID 130311376

IUPAC2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine
SMILESC=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccc(N(c3ccc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12
InChIInChI=1S/C66H43NO/c1-3-4-23-60-41(2)48-16-11-13-24-61(48)66(60)62-25-14-12-22-55(62)56-36-33-47(40-63(56)66)67(46-32-35-54-52-20-8-7-18-50(52)51-19-9-10-21-53(51)58(54)39-46)45-30-26-42(27-31-45)44-29-37-64-59(38-44)57-34-28-43-15-5-6-17-49(43)65(57)68-64/h3-40H,1H2,2H3/b23-4-
InChIKeyJGLSDQMTJHDDHL-WVHIBCRRSA-N
MW866.08 g/mol
LogP18.18
Rot. Bonds6

About 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine (PubChem CID 130311376) has the molecular formula C66H43NO and a molecular weight of 866.08 g/mol. Its IUPAC name is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine.

Molecular Properties

Compound Name2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine
PubChem CID130311376
Molecular FormulaC66H43NO
Molecular Weight866.08 g/mol
Exact Mass865.33
IUPAC Name2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine
SMILESC=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccc(N(c3ccc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12
InChIInChI=1S/C66H43NO/c1-3-4-23-60-41(2)48-16-11-13-24-61(48)66(60)62-25-14-12-22-55(62)56-36-33-47(40-63(56)66)67(46-32-35-54-52-20-8-7-18-50(52)51-19-9-10-21-53(51)58(54)39-46)45-30-26-42(27-31-45)44-29-37-64-59(38-44)57-34-28-43-15-5-6-17-49(43)65(57)68-64/h3-40H,1H2,2H3/b23-4-
InChIKeyJGLSDQMTJHDDHL-WVHIBCRRSA-N
XLogP18.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine with MolForge

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Related Compounds

N-phenanthren-3-yl-2-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 168805359
N-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309187
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308913
(Z)-but-2-ene;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 145242811
N-phenyl-N-(4-phenylphenyl)-8-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yldibenzofuran-2-amine
CID 135299719
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170272231
N,8-bis(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170675516
3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
CID 130464722
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168805215
2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine
CID 130311375
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 177121378
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 167277322

Frequently Asked Questions

What is the IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine?
The IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine (CID 130311376) is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine.
What is the SMILES notation for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine?
The canonical SMILES for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine is C=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccc(N(c3ccc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12.
What is the InChIKey of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine?
The InChIKey is JGLSDQMTJHDDHL-WVHIBCRRSA-N. The full InChI is InChI=1S/C66H43NO/c1-3-4-23-60-41(2)48-16-11-13-24-61(48)66(60)62-25-14-12-22-55(62)56-36-33-47(40-63(56)66)67(46-32-35-54-52-20-8-7-18-50(52)51-19-9-10-21-53(51)58(54)39-46)45-30-26-42(27-31-45)44-29-37-64-59(38-44)57-34-28-43-15-5-6-17-49(43)65(57)68-64/h3-40H,1H2,2H3/b23-4-.
What are the key properties of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine?
2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine has a molecular weight of 866.08 g/mol, XLogP of 18.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine is sourced from PubChem (CID 130311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).