9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione

C91H140N4O4 — CID 138457567

IUPAC9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione
SMILESC/C=C\C1=C(C=C(C)C)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)/C1=C1/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc4c(CCCCCCCCC)c5c(=O)n6cccc6c(CCCCCCCCC)c5c(=O)n34)ccc21
InChIInChI=1S/C91H140N4O4/c1-10-17-23-29-35-39-43-49-57-72(55-47-41-33-27-21-14-5)69-93-82(67-71(8)9)75(54-16-7)84(89(93)97)86-78-63-62-74(68-83(78)94(90(86)98)70-73(56-48-42-34-28-22-15-6)58-50-44-40-36-30-24-18-11-2)79-64-65-81-77(60-52-46-38-32-26-20-13-4)85-87(91(99)95(79)81)76(59-51-45-37-31-25-19-12-3)80-61-53-66-92(80)88(85)96/h16,53-54,61-68,72-73H,10-15,17-52,55-60,69-70H2,1-9H3/b54-16-,86-84+
InChIKeyYXZLOKGVVGMVKP-JMLFSSLHSA-N
MW1354.14 g/mol
LogP26.29
Rot. Bonds55

About 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione

9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione (PubChem CID 138457567) has the molecular formula C91H140N4O4 and a molecular weight of 1354.14 g/mol. Its IUPAC name is 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione.

Molecular Properties

Compound Name9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione
PubChem CID138457567
Molecular FormulaC91H140N4O4
Molecular Weight1354.14 g/mol
Exact Mass1353.09
IUPAC Name9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione
SMILESC/C=C\C1=C(C=C(C)C)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)/C1=C1/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc4c(CCCCCCCCC)c5c(=O)n6cccc6c(CCCCCCCCC)c5c(=O)n34)ccc21
InChIInChI=1S/C91H140N4O4/c1-10-17-23-29-35-39-43-49-57-72(55-47-41-33-27-21-14-5)69-93-82(67-71(8)9)75(54-16-7)84(89(93)97)86-78-63-62-74(68-83(78)94(90(86)98)70-73(56-48-42-34-28-22-15-6)58-50-44-40-36-30-24-18-11-2)79-64-65-81-77(60-52-46-38-32-26-20-13-4)85-87(91(99)95(79)81)76(59-51-45-37-31-25-19-12-3)80-61-53-66-92(80)88(85)96/h16,53-54,61-68,72-73H,10-15,17-52,55-60,69-70H2,1-9H3/b54-16-,86-84+
InChIKeyYXZLOKGVVGMVKP-JMLFSSLHSA-N
XLogP26.29
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.14
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione?
The IUPAC name of 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione (CID 138457567) is 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione.
What is the SMILES notation for 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione?
The canonical SMILES for 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione is C/C=C\C1=C(C=C(C)C)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)/C1=C1/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc4c(CCCCCCCCC)c5c(=O)n6cccc6c(CCCCCCCCC)c5c(=O)n34)ccc21.
What is the InChIKey of 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione?
The InChIKey is YXZLOKGVVGMVKP-JMLFSSLHSA-N. The full InChI is InChI=1S/C91H140N4O4/c1-10-17-23-29-35-39-43-49-57-72(55-47-41-33-27-21-14-5)69-93-82(67-71(8)9)75(54-16-7)84(89(93)97)86-78-63-62-74(68-83(78)94(90(86)98)70-73(56-48-42-34-28-22-15-6)58-50-44-40-36-30-24-18-11-2)79-64-65-81-77(60-52-46-38-32-26-20-13-4)85-87(91(99)95(79)81)76(59-51-45-37-31-25-19-12-3)80-61-53-66-92(80)88(85)96/h16,53-54,61-68,72-73H,10-15,17-52,55-60,69-70H2,1-9H3/b54-16-,86-84+.
What are the key properties of 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione?
9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione has a molecular weight of 1354.14 g/mol, XLogP of 26.29, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione is sourced from PubChem (CID 138457567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).