butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane

C71H73NO — CID 145354523

IUPACbutane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane
SMILESC=CCC.CC.CCCC.Cc1ccccc1-c1cccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3ccc(-c4cccc5c6c(oc45)C=CCC=C6)cc3)c2C)c1C
InChIInChI=1S/C61H49NO.C4H10.C4H8.C2H6/c1-39-16-9-10-17-47(39)48-20-13-21-49(40(48)2)50-22-15-26-58(41(50)3)62(46-35-30-43(31-36-46)51-23-14-24-54-53-19-7-6-8-27-59(53)63-60(51)54)45-33-28-42(29-34-45)44-32-37-57-55(38-44)52-18-11-12-25-56(52)61(57,4)5;2*1-3-4-2;1-2/h7-38H,6H2,1-5H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3
InChIKeyXJAUARFGUIKPSD-UHFFFAOYSA-N
MW956.37 g/mol
LogP21.65
Rot. Bonds9

About butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane

butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane (PubChem CID 145354523) has the molecular formula C71H73NO and a molecular weight of 956.37 g/mol. Its IUPAC name is butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane.

Molecular Properties

Compound Namebutane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane
PubChem CID145354523
Molecular FormulaC71H73NO
Molecular Weight956.37 g/mol
Exact Mass955.57
IUPAC Namebutane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane
SMILESC=CCC.CC.CCCC.Cc1ccccc1-c1cccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3ccc(-c4cccc5c6c(oc45)C=CCC=C6)cc3)c2C)c1C
InChIInChI=1S/C61H49NO.C4H10.C4H8.C2H6/c1-39-16-9-10-17-47(39)48-20-13-21-49(40(48)2)50-22-15-26-58(41(50)3)62(46-35-30-43(31-36-46)51-23-14-24-54-53-19-7-6-8-27-59(53)63-60(51)54)45-33-28-42(29-34-45)44-32-37-57-55(38-44)52-18-11-12-25-56(52)61(57,4)5;2*1-3-4-2;1-2/h7-38H,6H2,1-5H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3
InChIKeyXJAUARFGUIKPSD-UHFFFAOYSA-N
XLogP21.65
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.37
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane with MolForge

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Related Compounds

N,N-bis(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839960
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-methyl-2,4-bis(2-methylphenyl)aniline
CID 145355207
N-(4-dibenzofuran-4-ylphenyl)-4-(9,9-dimethylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168840185
N-[4-[15'-[4-(N-dibenzofuran-4-ylanilino)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]phenyl]-N-phenyl-8H-cyclohepta[b][1]benzofuran-4-amine
CID 145353219
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839577
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839786
N-[4-[4-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 71126808
N-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-2-(9,9-dimethylfluoren-3-yl)aniline
CID 168839767
9,9-dimethyl-N-[4-(4-methyl-3-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine
CID 118487154
N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine;N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 159860584
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)fluoren-3-amine
CID 170035949
9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-3-amine;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzene
CID 162723202

Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane?
The IUPAC name of butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane (CID 145354523) is butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane.
What is the SMILES notation for butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane?
The canonical SMILES for butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane is C=CCC.CC.CCCC.Cc1ccccc1-c1cccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3ccc(-c4cccc5c6c(oc45)C=CCC=C6)cc3)c2C)c1C.
What is the InChIKey of butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane?
The InChIKey is XJAUARFGUIKPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49NO.C4H10.C4H8.C2H6/c1-39-16-9-10-17-47(39)48-20-13-21-49(40(48)2)50-22-15-26-58(41(50)3)62(46-35-30-43(31-36-46)51-23-14-24-54-53-19-7-6-8-27-59(53)63-60(51)54)45-33-28-42(29-34-45)44-32-37-57-55(38-44)52-18-11-12-25-56(52)61(57,4)5;2*1-3-4-2;1-2/h7-38H,6H2,1-5H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3.
What are the key properties of butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane?
butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane has a molecular weight of 956.37 g/mol, XLogP of 21.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;N-[4-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-methyl-3-[2-methyl-3-(2-methylphenyl)phenyl]aniline;ethane is sourced from PubChem (CID 145354523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).