3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole

C77H66ClN3 — CID 59891723

IUPAC3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole
SMILESCCC1=C(c2ccccc2)/C(=C(\C=C\C2=C(Cl)/C(=C/C=C(c3c(-c4ccccc4)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)CCC2)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C77H66ClN3/c1-5-58-59-40-21-22-41-60(59)70(69(58)52-30-13-9-14-31-52)64(71-61-42-23-26-45-66(61)79(6-2)75(71)55-32-15-10-16-33-55)50-48-53-38-29-39-54(74(53)78)49-51-65(72-62-43-24-27-46-67(62)80(7-3)76(72)56-34-17-11-18-35-56)73-63-44-25-28-47-68(63)81(8-4)77(73)57-36-19-12-20-37-57/h9-28,30-37,40-51H,5-8,29,38-39H2,1-4H3/b50-48+,54-49+,70-64+
InChIKeyCTKKQYLCNCDUEL-IZMZTXSXSA-N
MW1068.85 g/mol
LogP21.15
Rot. Bonds14

About 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole

3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole (PubChem CID 59891723) has the molecular formula C77H66ClN3 and a molecular weight of 1068.85 g/mol. Its IUPAC name is 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole.

Molecular Properties

Compound Name3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole
PubChem CID59891723
Molecular FormulaC77H66ClN3
Molecular Weight1068.85 g/mol
Exact Mass1067.49
IUPAC Name3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole
SMILESCCC1=C(c2ccccc2)/C(=C(\C=C\C2=C(Cl)/C(=C/C=C(c3c(-c4ccccc4)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)CCC2)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C77H66ClN3/c1-5-58-59-40-21-22-41-60(59)70(69(58)52-30-13-9-14-31-52)64(71-61-42-23-26-45-66(61)79(6-2)75(71)55-32-15-10-16-33-55)50-48-53-38-29-39-54(74(53)78)49-51-65(72-62-43-24-27-46-67(62)80(7-3)76(72)56-34-17-11-18-35-56)73-63-44-25-28-47-68(63)81(8-4)77(73)57-36-19-12-20-37-57/h9-28,30-37,40-51H,5-8,29,38-39H2,1-4H3/b50-48+,54-49+,70-64+
InChIKeyCTKKQYLCNCDUEL-IZMZTXSXSA-N
XLogP21.15
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.85
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(9H-Carbazol-9-ylmethyl)-9H-carbazole
CID 231656
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186439
2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186440
2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186441
2-[Bis(1-methylindol-2-yl)methyl]-1-methylindole
CID 12121758
9-(4-Carbazol-9-ylbutyl)carbazole
CID 316311
9-Ethyl-3-(triphenylsilyl)carbazole
CID 4183161
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045

Frequently Asked Questions

What is the IUPAC name of 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole?
The IUPAC name of 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole (CID 59891723) is 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole.
What is the SMILES notation for 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole?
The canonical SMILES for 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole is CCC1=C(c2ccccc2)/C(=C(\C=C\C2=C(Cl)/C(=C/C=C(c3c(-c4ccccc4)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)CCC2)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole?
The InChIKey is CTKKQYLCNCDUEL-IZMZTXSXSA-N. The full InChI is InChI=1S/C77H66ClN3/c1-5-58-59-40-21-22-41-60(59)70(69(58)52-30-13-9-14-31-52)64(71-61-42-23-26-45-66(61)79(6-2)75(71)55-32-15-10-16-33-55)50-48-53-38-29-39-54(74(53)78)49-51-65(72-62-43-24-27-46-67(62)80(7-3)76(72)56-34-17-11-18-35-56)73-63-44-25-28-47-68(63)81(8-4)77(73)57-36-19-12-20-37-57/h9-28,30-37,40-51H,5-8,29,38-39H2,1-4H3/b50-48+,54-49+,70-64+.
What are the key properties of 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole?
3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole has a molecular weight of 1068.85 g/mol, XLogP of 21.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole is sourced from PubChem (CID 59891723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).