(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione

C50H56N4O3 — CID 178080398

IUPAC(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCCCC(C)N1C(=O)NC(=O)/C(=C2\C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CC)\CC\C2=C/CC2c3cccc4cccc(c34)N2C(C)CC)C1=O
InChIInChI=1S/C50H56N4O3/c1-7-10-11-16-33(6)54-49(56)47(48(55)51-50(54)57)44-36(27-29-40-38-21-12-17-34-19-14-23-42(45(34)38)52(40)31(4)8-2)25-26-37(44)28-30-41-39-22-13-18-35-20-15-24-43(46(35)39)53(41)32(5)9-3/h12-15,17-24,27-29,31-33,41H,7-11,16,25-26,30H2,1-6H3,(H,51,55,57)/b36-27+,37-28+,40-29+,47-44-
InChIKeyWFDCCATYVCCJLU-AJWZRNJQSA-N
MW761.02 g/mol
LogP11.16
Rot. Bonds12

About (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 178080398) has the molecular formula C50H56N4O3 and a molecular weight of 761.02 g/mol. Its IUPAC name is (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID178080398
Molecular FormulaC50H56N4O3
Molecular Weight761.02 g/mol
Exact Mass760.44
IUPAC Name(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCCCC(C)N1C(=O)NC(=O)/C(=C2\C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CC)\CC\C2=C/CC2c3cccc4cccc(c34)N2C(C)CC)C1=O
InChIInChI=1S/C50H56N4O3/c1-7-10-11-16-33(6)54-49(56)47(48(55)51-50(54)57)44-36(27-29-40-38-21-12-17-34-19-14-23-42(45(34)38)52(40)31(4)8-2)25-26-37(44)28-30-41-39-22-13-18-35-20-15-24-43(46(35)39)53(41)32(5)9-3/h12-15,17-24,27-29,31-33,41H,7-11,16,25-26,30H2,1-6H3,(H,51,55,57)/b36-27+,37-28+,40-29+,47-44-
InChIKeyWFDCCATYVCCJLU-AJWZRNJQSA-N
XLogP11.16
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5-[(2E,5E)-2,5-bis[(2E)-2-(1-hexan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione
CID 147416598
5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione
CID 135225897
5-[(2E,5E)-2,5-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-(1-methoxypropan-2-yl)-3-methyl-1,3-diazinane-2,4,6-trione
CID 129170766
1,3-dimethyl-5-[(5Z)-2-[(2E)-2-[1-(2-methylhexyl)benzo[cd]indol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(2-methylpropyl)benzo[cd]indol-2-ylidene]ethylidene]cyclopentylidene]-1,3-diazinane-2,4,6-trione
CID 59955776
5-[(2Z,5Z)-2,5-bis[(2Z)-2-(1-methylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 155765121
5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 153280722
1,3-diethyl-5-[(2E,5Z)-2-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 157474518
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CID 162332197
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CID 91120047

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione (CID 178080398) is (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione is CCCCCC(C)N1C(=O)NC(=O)/C(=C2\C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CC)\CC\C2=C/CC2c3cccc4cccc(c34)N2C(C)CC)C1=O.
What is the InChIKey of (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is WFDCCATYVCCJLU-AJWZRNJQSA-N. The full InChI is InChI=1S/C50H56N4O3/c1-7-10-11-16-33(6)54-49(56)47(48(55)51-50(54)57)44-36(27-29-40-38-21-12-17-34-19-14-23-42(45(34)38)52(40)31(4)8-2)25-26-37(44)28-30-41-39-22-13-18-35-20-15-24-43(46(35)39)53(41)32(5)9-3/h12-15,17-24,27-29,31-33,41H,7-11,16,25-26,30H2,1-6H3,(H,51,55,57)/b36-27+,37-28+,40-29+,47-44-.
What are the key properties of (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 761.02 g/mol, XLogP of 11.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E,5E)-2-[2-(1-butan-2-yl-2H-benzo[cd]indol-2-yl)ethylidene]-5-[(2E)-2-(1-butan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-1-heptan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 178080398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).