(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine

C40H33NO — CID 146589579

IUPAC(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine
SMILESC=c1oc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cccc2/c1=C/C=C\C
InChIInChI=1S/C40H33NO/c1-5-6-15-32-27(2)42-39-35(32)17-12-19-38(39)41(30-22-20-29(21-23-30)28-13-8-7-9-14-28)31-24-25-34-33-16-10-11-18-36(33)40(3,4)37(34)26-31/h5-26H,2H2,1,3-4H3/b6-5-,32-15+
InChIKeyWLMMAWZWFOJSOE-MWJQNRTCSA-N
MW543.71 g/mol
LogP9.64
Rot. Bonds5

About (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine

(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine (PubChem CID 146589579) has the molecular formula C40H33NO and a molecular weight of 543.71 g/mol. Its IUPAC name is (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine.

Molecular Properties

Compound Name(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine
PubChem CID146589579
Molecular FormulaC40H33NO
Molecular Weight543.71 g/mol
Exact Mass543.26
IUPAC Name(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine
SMILESC=c1oc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cccc2/c1=C/C=C\C
InChIInChI=1S/C40H33NO/c1-5-6-15-32-27(2)42-39-35(32)17-12-19-38(39)41(30-22-20-29(21-23-30)28-13-8-7-9-14-28)31-24-25-34-33-16-10-11-18-36(33)40(3,4)37(34)26-31/h5-26H,2H2,1,3-4H3/b6-5-,32-15+
InChIKeyWLMMAWZWFOJSOE-MWJQNRTCSA-N
XLogP9.64
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-6-(9-methylfluoren-9-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 169022015
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167403199
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 177122286
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 177122285
N-(9,9-dimethylfluoren-2-yl)-N,6-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 176844440
1-N-(9,9-dimethylfluoren-2-yl)-4-N-naphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 59025130
7-[(3Z)-3-[(Z)-but-2-enylidene]-2-methylidene-1-benzofuran-7-yl]-N-(3,5-diphenylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-amine
CID 142541056
N-(9,9-dimethylfluoren-2-yl)-15-phenyl-N-[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaen-8-amine
CID 171050118
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine
CID 154697052
N-(9,9-dimethylfluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 147853514
N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-N-(4-phenylphenyl)indeno[1,2-b]fluoren-4-amine
CID 138461764
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yldibenzofuran-4-amine
CID 159624894

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine?
The IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine (CID 146589579) is (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine.
What is the SMILES notation for (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine?
The canonical SMILES for (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine is C=c1oc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cccc2/c1=C/C=C\C.
What is the InChIKey of (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine?
The InChIKey is WLMMAWZWFOJSOE-MWJQNRTCSA-N. The full InChI is InChI=1S/C40H33NO/c1-5-6-15-32-27(2)42-39-35(32)17-12-19-38(39)41(30-22-20-29(21-23-30)28-13-8-7-9-14-28)31-24-25-34-33-16-10-11-18-36(33)40(3,4)37(34)26-31/h5-26H,2H2,1,3-4H3/b6-5-,32-15+.
What are the key properties of (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine?
(3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine has a molecular weight of 543.71 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-but-2-enylidene]-N-(9,9-dimethylfluoren-2-yl)-2-methylidene-N-(4-phenylphenyl)-1-benzofuran-7-amine is sourced from PubChem (CID 146589579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).