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

C50H54N4O4 — CID 129170766

IUPAC5-[(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
SMILESCCCC(C)n1/c(=C/C=C2\CC/C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CCC)C2=C2C(=O)N(C)C(=O)N(C(C)COC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C50H54N4O4/c1-8-14-31(3)52-40(38-20-10-16-34-18-12-22-42(52)45(34)38)28-26-36-24-25-37(44(36)47-48(55)51(6)50(57)54(49(47)56)33(5)30-58-7)27-29-41-39-21-11-17-35-19-13-23-43(46(35)39)53(41)32(4)15-9-2/h10-13,16-23,26-29,31-33H,8-9,14-15,24-25,30H2,1-7H3/b36-26+,37-27+,40-28+,41-29+,47-44?
InChIKeyRKTHSBXMHGLFPG-POKIBKDKSA-N
MW775.01 g/mol
LogP9.72
Rot. Bonds11

About 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

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 (PubChem CID 129170766) has the molecular formula C50H54N4O4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID129170766
Molecular FormulaC50H54N4O4
Molecular Weight775.01 g/mol
Exact Mass774.41
IUPAC Name5-[(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
SMILESCCCC(C)n1/c(=C/C=C2\CC/C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CCC)C2=C2C(=O)N(C)C(=O)N(C(C)COC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C50H54N4O4/c1-8-14-31(3)52-40(38-20-10-16-34-18-12-22-42(52)45(34)38)28-26-36-24-25-37(44(36)47-48(55)51(6)50(57)54(49(47)56)33(5)30-58-7)27-29-41-39-21-11-17-35-19-13-23-43(46(35)39)53(41)32(4)15-9-2/h10-13,16-23,26-29,31-33H,8-9,14-15,24-25,30H2,1-7H3/b36-26+,37-27+,40-28+,41-29+,47-44?
InChIKeyRKTHSBXMHGLFPG-POKIBKDKSA-N
XLogP9.72
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)n1/c(=C/C=C2\CC/C(=C\C=c3/c4cccc5cccc(c54)n3C(C)CCC)C2=C2C(=O)N(C)C(=O)N(C(C)COC)C2=O)c2cccc3cccc1c32.
What is the InChIKey of 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?
The InChIKey is RKTHSBXMHGLFPG-POKIBKDKSA-N. The full InChI is InChI=1S/C50H54N4O4/c1-8-14-31(3)52-40(38-20-10-16-34-18-12-22-42(52)45(34)38)28-26-36-24-25-37(44(36)47-48(55)51(6)50(57)54(49(47)56)33(5)30-58-7)27-29-41-39-21-11-17-35-19-13-23-43(46(35)39)53(41)32(4)15-9-2/h10-13,16-23,26-29,31-33H,8-9,14-15,24-25,30H2,1-7H3/b36-26+,37-27+,40-28+,41-29+,47-44?.
What are the key properties of 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?
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 has a molecular weight of 775.01 g/mol, XLogP of 9.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129170766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).