(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one

C66H60N4O2 — CID 146564027

IUPAC(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one
SMILESCCc1cccc(C)c1N1C/C(=C2/C(=O)N(c3c(C)cccc3CC)c3ccccc32)c2ccc3c4c(ccc3c21)/C(=C1\C(=O)N(c2c(C)cccc2CC)c2ccccc21)CN4c1c(C)cccc1CC
InChIInChI=1S/C66H60N4O2/c1-9-43-25-17-21-39(5)59(43)67-37-53(57-51-29-13-15-31-55(51)69(65(57)71)61-41(7)23-19-27-45(61)11-3)49-35-34-48-47(63(49)67)33-36-50-54(38-68(64(48)50)60-40(6)22-18-26-44(60)10-2)58-52-30-14-16-32-56(52)70(66(58)72)62-42(8)24-20-28-46(62)12-4/h13-36H,9-12,37-38H2,1-8H3/b57-53-,58-54-
InChIKeyXUIBXMFPWVLLOX-XGZSNTEBSA-N
MW941.23 g/mol
LogP15.80
Rot. Bonds8

About (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one

(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one (PubChem CID 146564027) has the molecular formula C66H60N4O2 and a molecular weight of 941.23 g/mol. Its IUPAC name is (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one
PubChem CID146564027
Molecular FormulaC66H60N4O2
Molecular Weight941.23 g/mol
Exact Mass940.47
IUPAC Name(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one
SMILESCCc1cccc(C)c1N1C/C(=C2/C(=O)N(c3c(C)cccc3CC)c3ccccc32)c2ccc3c4c(ccc3c21)/C(=C1\C(=O)N(c2c(C)cccc2CC)c2ccccc21)CN4c1c(C)cccc1CC
InChIInChI=1S/C66H60N4O2/c1-9-43-25-17-21-39(5)59(43)67-37-53(57-51-29-13-15-31-55(51)69(65(57)71)61-41(7)23-19-27-45(61)11-3)49-35-34-48-47(63(49)67)33-36-50-54(38-68(64(48)50)60-40(6)22-18-26-44(60)10-2)58-52-30-14-16-32-56(52)70(66(58)72)62-42(8)24-20-28-46(62)12-4/h13-36H,9-12,37-38H2,1-8H3/b57-53-,58-54-
InChIKeyXUIBXMFPWVLLOX-XGZSNTEBSA-N
XLogP15.80
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.23
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one?
The IUPAC name of (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one (CID 146564027) is (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one.
What is the SMILES notation for (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one?
The canonical SMILES for (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one is CCc1cccc(C)c1N1C/C(=C2/C(=O)N(c3c(C)cccc3CC)c3ccccc32)c2ccc3c4c(ccc3c21)/C(=C1\C(=O)N(c2c(C)cccc2CC)c2ccccc21)CN4c1c(C)cccc1CC.
What is the InChIKey of (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one?
The InChIKey is XUIBXMFPWVLLOX-XGZSNTEBSA-N. The full InChI is InChI=1S/C66H60N4O2/c1-9-43-25-17-21-39(5)59(43)67-37-53(57-51-29-13-15-31-55(51)69(65(57)71)61-41(7)23-19-27-45(61)11-3)49-35-34-48-47(63(49)67)33-36-50-54(38-68(64(48)50)60-40(6)22-18-26-44(60)10-2)58-52-30-14-16-32-56(52)70(66(58)72)62-42(8)24-20-28-46(62)12-4/h13-36H,9-12,37-38H2,1-8H3/b57-53-,58-54-.
What are the key properties of (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one?
(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one has a molecular weight of 941.23 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one is sourced from PubChem (CID 146564027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).