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

C58H70N4O3 — CID 147416598

IUPAC5-[(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
SMILESCCCCCC(C)N1C(=O)C(=C2/C(=C/C=c3\c4cccc5cccc(c54)n3C(C)CCCC)CC/C2=C\C=c2/c3cccc4cccc(c43)n2C(C)CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C58H70N4O3/c1-8-12-16-23-41(7)62-57(64)55(56(63)59(58(62)65)38-15-11-4)52-44(34-36-48-46-28-17-24-42-26-19-30-50(53(42)46)60(48)39(5)21-13-9-2)32-33-45(52)35-37-49-47-29-18-25-43-27-20-31-51(54(43)47)61(49)40(6)22-14-10-3/h17-20,24-31,34-37,39-41H,8-16,21-23,32-33,38H2,1-7H3/b44-34+,45-35+,48-36+,49-37+,55-52?
InChIKeyDRQRBWOSECJEQF-HKASOKJTSA-N
MW871.22 g/mol
LogP13.61
Rot. Bonds18

About 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

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 (PubChem CID 147416598) has the molecular formula C58H70N4O3 and a molecular weight of 871.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID147416598
Molecular FormulaC58H70N4O3
Molecular Weight871.22 g/mol
Exact Mass870.54
IUPAC Name5-[(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
SMILESCCCCCC(C)N1C(=O)C(=C2/C(=C/C=c3\c4cccc5cccc(c54)n3C(C)CCCC)CC/C2=C\C=c2/c3cccc4cccc(c43)n2C(C)CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C58H70N4O3/c1-8-12-16-23-41(7)62-57(64)55(56(63)59(58(62)65)38-15-11-4)52-44(34-36-48-46-28-17-24-42-26-19-30-50(53(42)46)60(48)39(5)21-13-9-2)32-33-45(52)35-37-49-47-29-18-25-43-27-20-31-51(54(43)47)61(49)40(6)22-14-10-3/h17-20,24-31,34-37,39-41H,8-16,21-23,32-33,38H2,1-7H3/b44-34+,45-35+,48-36+,49-37+,55-52?
InChIKeyDRQRBWOSECJEQF-HKASOKJTSA-N
XLogP13.61
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 513.61
H-Bond Donors ≤ 50
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'}

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Related Compounds

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CID 135225897
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2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C)N1C(=O)C(=C2/C(=C/C=c3\c4cccc5cccc(c54)n3C(C)CCCC)CC/C2=C\C=c2/c3cccc4cccc(c43)n2C(C)CCCC)C(=O)N(CCCC)C1=O.
What is the InChIKey of 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?
The InChIKey is DRQRBWOSECJEQF-HKASOKJTSA-N. The full InChI is InChI=1S/C58H70N4O3/c1-8-12-16-23-41(7)62-57(64)55(56(63)59(58(62)65)38-15-11-4)52-44(34-36-48-46-28-17-24-42-26-19-30-50(53(42)46)60(48)39(5)21-13-9-2)32-33-45(52)35-37-49-47-29-18-25-43-27-20-31-51(54(43)47)61(49)40(6)22-14-10-3/h17-20,24-31,34-37,39-41H,8-16,21-23,32-33,38H2,1-7H3/b44-34+,45-35+,48-36+,49-37+,55-52?.
What are the key properties of 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?
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 has a molecular weight of 871.22 g/mol, XLogP of 13.61, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147416598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).