acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane

C62H54N4 — CID 145110487

IUPACacetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane
SMILESC#C.CC.[H]/N=C/C(=C\C=C)c1ccc(N(c2ccc(-c3ccccn3)cc2)c2ccc(N3C/C(=C\C(=C/Cc4ccccc4)c4ccccc4)c4ccc(-c5ccccc5)cc43)cc2)cc1
InChIInChI=1S/C58H46N4.C2H6.C2H2/c1-2-14-50(41-59)46-24-29-53(30-25-46)62(54-31-26-47(27-32-54)57-21-12-13-38-60-57)55-35-33-52(34-36-55)61-42-51(56-37-28-49(40-58(56)61)45-19-10-5-11-20-45)39-48(44-17-8-4-9-18-44)23-22-43-15-6-3-7-16-43;2*1-2/h2-21,23-41,59H,1,22,42H2;1-2H3;1-2H/b48-23+,50-14+,51-39+,59-41+;;
InChIKeyQLZQTZJBCNLRJB-MAFBCMGUSA-N
MW855.14 g/mol
LogP16.24
Rot. Bonds13

About acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane

acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane (PubChem CID 145110487) has the molecular formula C62H54N4 and a molecular weight of 855.14 g/mol. Its IUPAC name is acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane.

Molecular Properties

Compound Nameacetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane
PubChem CID145110487
Molecular FormulaC62H54N4
Molecular Weight855.14 g/mol
Exact Mass854.43
IUPAC Nameacetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane
SMILESC#C.CC.[H]/N=C/C(=C\C=C)c1ccc(N(c2ccc(-c3ccccn3)cc2)c2ccc(N3C/C(=C\C(=C/Cc4ccccc4)c4ccccc4)c4ccc(-c5ccccc5)cc43)cc2)cc1
InChIInChI=1S/C58H46N4.C2H6.C2H2/c1-2-14-50(41-59)46-24-29-53(30-25-46)62(54-31-26-47(27-32-54)57-21-12-13-38-60-57)55-35-33-52(34-36-55)61-42-51(56-37-28-49(40-58(56)61)45-19-10-5-11-20-45)39-48(44-17-8-4-9-18-44)23-22-43-15-6-3-7-16-43;2*1-2/h2-21,23-41,59H,1,22,42H2;1-2H3;1-2H/b48-23+,50-14+,51-39+,59-41+;;
InChIKeyQLZQTZJBCNLRJB-MAFBCMGUSA-N
XLogP16.24
TPSA43.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 516.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane with MolForge

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Related Compounds

4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
CID 144761756
3-N,3-N,6-N,6-N-tetraphenyl-9-[4-(4-pyridin-2-ylphenyl)phenyl]carbazole-3,6-diamine
CID 130354274
2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 139455665
1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
CID 144913860
N-(4-ethenylphenyl)-4-ethyl-N-[4-[3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]aniline
CID 59800861
9,9,10-triphenyl-N-(4-phenylphenyl)-N-(4-pyridin-2-ylphenyl)acridin-3-amine
CID 121259026
3-(9,9-dimethyl-10-phenylacridin-3-yl)-N-(4-phenylphenyl)-N-(4-pyridin-2-ylphenyl)aniline
CID 121259013
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)fluoren-2-amine
CID 71248523
N,N-bis(4-pyridin-2-ylphenyl)-4-(6,8,9-triphenylcarbazol-3-yl)aniline
CID 145110624
2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604263
ethane;4-fluoranthen-3-yl-N-(4-fluoranthen-3-ylphenyl)-N-(4-pyridin-2-ylphenyl)aniline
CID 144605037

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane?
The IUPAC name of acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane (CID 145110487) is acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane.
What is the SMILES notation for acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane?
The canonical SMILES for acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane is C#C.CC.[H]/N=C/C(=C\C=C)c1ccc(N(c2ccc(-c3ccccn3)cc2)c2ccc(N3C/C(=C\C(=C/Cc4ccccc4)c4ccccc4)c4ccc(-c5ccccc5)cc43)cc2)cc1.
What is the InChIKey of acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane?
The InChIKey is QLZQTZJBCNLRJB-MAFBCMGUSA-N. The full InChI is InChI=1S/C58H46N4.C2H6.C2H2/c1-2-14-50(41-59)46-24-29-53(30-25-46)62(54-31-26-47(27-32-54)57-21-12-13-38-60-57)55-35-33-52(34-36-55)61-42-51(56-37-28-49(40-58(56)61)45-19-10-5-11-20-45)39-48(44-17-8-4-9-18-44)23-22-43-15-6-3-7-16-43;2*1-2/h2-21,23-41,59H,1,22,42H2;1-2H3;1-2H/b48-23+,50-14+,51-39+,59-41+;;.
What are the key properties of acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane?
acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane has a molecular weight of 855.14 g/mol, XLogP of 16.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane is sourced from PubChem (CID 145110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).