(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione

C122H212N4O4 — CID 140963245

IUPAC(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(=C(C)C)c2cc3c(cc21)/C(=C1\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc4c(cc21)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C4=C(C)C)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C122H212N4O4/c1-13-21-29-37-45-53-57-65-73-81-87-103(85-77-69-61-49-41-33-25-17-5)97-123-111-95-109-113(93-107(111)115(101(9)10)119(123)127)125(99-105(89-79-71-63-51-43-35-27-19-7)91-83-75-67-59-55-47-39-31-23-15-3)121(129)117(109)118-110-96-112-108(94-114(110)126(122(118)130)100-106(90-80-72-64-52-44-36-28-20-8)92-84-76-68-60-56-48-40-32-24-16-4)116(102(11)12)120(128)124(112)98-104(86-78-70-62-50-42-34-26-18-6)88-82-74-66-58-54-46-38-30-22-14-2/h93-96,103-106H,13-92,97-100H2,1-12H3/b118-117+
InChIKeyCGQFTJKNZCQHQH-LJSQWPPTSA-N
MW1799.06 g/mol
LogP39.40
Rot. Bonds88

About (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione

(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione (PubChem CID 140963245) has the molecular formula C122H212N4O4 and a molecular weight of 1799.06 g/mol. Its IUPAC name is (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione.

Molecular Properties

Compound Name(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
PubChem CID140963245
Molecular FormulaC122H212N4O4
Molecular Weight1799.06 g/mol
Exact Mass1797.65
IUPAC Name(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(=C(C)C)c2cc3c(cc21)/C(=C1\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc4c(cc21)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C4=C(C)C)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C122H212N4O4/c1-13-21-29-37-45-53-57-65-73-81-87-103(85-77-69-61-49-41-33-25-17-5)97-123-111-95-109-113(93-107(111)115(101(9)10)119(123)127)125(99-105(89-79-71-63-51-43-35-27-19-7)91-83-75-67-59-55-47-39-31-23-15-3)121(129)117(109)118-110-96-112-108(94-114(110)126(122(118)130)100-106(90-80-72-64-52-44-36-28-20-8)92-84-76-68-60-56-48-40-32-24-16-4)116(102(11)12)120(128)124(112)98-104(86-78-70-62-50-42-34-26-18-6)88-82-74-66-58-54-46-38-30-22-14-2/h93-96,103-106H,13-92,97-100H2,1-12H3/b118-117+
InChIKeyCGQFTJKNZCQHQH-LJSQWPPTSA-N
XLogP39.40
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds88
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001799.06
LogP ≤ 539.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione?
The IUPAC name of (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione (CID 140963245) is (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione.
What is the SMILES notation for (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione?
The canonical SMILES for (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(=C(C)C)c2cc3c(cc21)/C(=C1\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc4c(cc21)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C4=C(C)C)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione?
The InChIKey is CGQFTJKNZCQHQH-LJSQWPPTSA-N. The full InChI is InChI=1S/C122H212N4O4/c1-13-21-29-37-45-53-57-65-73-81-87-103(85-77-69-61-49-41-33-25-17-5)97-123-111-95-109-113(93-107(111)115(101(9)10)119(123)127)125(99-105(89-79-71-63-51-43-35-27-19-7)91-83-75-67-59-55-47-39-31-23-15-3)121(129)117(109)118-110-96-112-108(94-114(110)126(122(118)130)100-106(90-80-72-64-52-44-36-28-20-8)92-84-76-68-60-56-48-40-32-24-16-4)116(102(11)12)120(128)124(112)98-104(86-78-70-62-50-42-34-26-18-6)88-82-74-66-58-54-46-38-30-22-14-2/h93-96,103-106H,13-92,97-100H2,1-12H3/b118-117+.
What are the key properties of (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione?
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione has a molecular weight of 1799.06 g/mol, XLogP of 39.40, 88 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione is sourced from PubChem (CID 140963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).