ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde

C56H50N2O — CID 145019798

IUPACethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccc(C=O)cc4-5)cc3)ccc2n1-c1ccc(C)cc1.CC
InChIInChI=1S/C54H44N2O.C2H6/c1-6-11-47-49-33-41(21-31-53(49)56(52(47)7-2)44-22-14-36(3)15-23-44)40-19-26-43(27-20-40)55(42-24-17-39(18-25-42)38-12-9-8-10-13-38)45-28-29-46-48-32-37(35-57)16-30-50(48)54(4,5)51(46)34-45;1-2/h6-35H,2H2,1,3-5H3;1-2H3/b11-6-;
InChIKeySMXFZPBCSFXTOK-AVHZNCSWSA-N
MW767.03 g/mol
LogP15.56
Rot. Bonds9

About ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde

ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde (PubChem CID 145019798) has the molecular formula C56H50N2O and a molecular weight of 767.03 g/mol. Its IUPAC name is ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde.

Molecular Properties

Compound Nameethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde
PubChem CID145019798
Molecular FormulaC56H50N2O
Molecular Weight767.03 g/mol
Exact Mass766.39
IUPAC Nameethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccc(C=O)cc4-5)cc3)ccc2n1-c1ccc(C)cc1.CC
InChIInChI=1S/C54H44N2O.C2H6/c1-6-11-47-49-33-41(21-31-53(49)56(52(47)7-2)44-22-14-36(3)15-23-44)40-19-26-43(27-20-40)55(42-24-17-39(18-25-42)38-12-9-8-10-13-38)45-28-29-46-48-32-37(35-57)16-30-50(48)54(4,5)51(46)34-45;1-2/h6-35H,2H2,1,3-5H3;1-2H3/b11-6-;
InChIKeySMXFZPBCSFXTOK-AVHZNCSWSA-N
XLogP15.56
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-[4-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9,9-dimethylfluoren-2-amine
CID 137468978
N-[4-[2-ethenyl-1-(3-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118487124
9,9-dimethyl-N-[4-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-N-phenylfluoren-2-amine
CID 139334521
6-ethenyl-N-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118879563
4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[6-[6-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(4-formylphenyl)anilino]phenyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]anilino]phenyl]benzaldehyde
CID 90164145
4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde
CID 138706403
6,6,12,12-tetramethyl-9-(9-phenylcarbazol-3-yl)-N,N-bis(4-phenylphenyl)indeno[1,2-b]fluoren-2-amine
CID 169284384
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis(4-phenylphenyl)fluorene-2,7-diamine;7-(3,6-diphenylcarbazol-9-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine;N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158713660
N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 87412305
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769
1-ethenyl-3,3-dimethyl-N-[4-[3-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-phenylindol-5-yl]phenyl]-N-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]inden-5-amine
CID 144725239

Frequently Asked Questions

What is the IUPAC name of ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde?
The IUPAC name of ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde (CID 145019798) is ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde.
What is the SMILES notation for ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde?
The canonical SMILES for ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde is C=Cc1c(/C=C\C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccc(C=O)cc4-5)cc3)ccc2n1-c1ccc(C)cc1.CC.
What is the InChIKey of ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde?
The InChIKey is SMXFZPBCSFXTOK-AVHZNCSWSA-N. The full InChI is InChI=1S/C54H44N2O.C2H6/c1-6-11-47-49-33-41(21-31-53(49)56(52(47)7-2)44-22-14-36(3)15-23-44)40-19-26-43(27-20-40)55(42-24-17-39(18-25-42)38-12-9-8-10-13-38)45-28-29-46-48-32-37(35-57)16-30-50(48)54(4,5)51(46)34-45;1-2/h6-35H,2H2,1,3-5H3;1-2H3/b11-6-;.
What are the key properties of ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde?
ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde has a molecular weight of 767.03 g/mol, XLogP of 15.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(N-[4-[2-ethenyl-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-4-phenylanilino)-9,9-dimethylfluorene-3-carbaldehyde is sourced from PubChem (CID 145019798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).