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

C39H32N4O3 — CID 155765121

IUPAC5-[(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
SMILESCN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3C)CC/C2=C/C=c2/c3cccc4cccc(c43)n2C)C(=O)N(C)C1=O
InChIInChI=1S/C39H32N4O3/c1-40-29(27-13-5-9-23-11-7-15-31(40)34(23)27)21-19-25-17-18-26(33(25)36-37(44)42(3)39(46)43(4)38(36)45)20-22-30-28-14-6-10-24-12-8-16-32(35(24)28)41(30)2/h5-16,19-22H,17-18H2,1-4H3/b25-19-,26-20-,29-21-,30-22-
InChIKeyMGDONSTVNHLEGP-JWWHYLJESA-N
MW604.71 g/mol
LogP5.67
Rot. Bonds2

About 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

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 (PubChem CID 155765121) has the molecular formula C39H32N4O3 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID155765121
Molecular FormulaC39H32N4O3
Molecular Weight604.71 g/mol
Exact Mass604.25
IUPAC Name5-[(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
SMILESCN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3C)CC/C2=C/C=c2/c3cccc4cccc(c43)n2C)C(=O)N(C)C1=O
InChIInChI=1S/C39H32N4O3/c1-40-29(27-13-5-9-23-11-7-15-31(40)34(23)27)21-19-25-17-18-26(33(25)36-37(44)42(3)39(46)43(4)38(36)45)20-22-30-28-14-6-10-24-12-8-16-32(35(24)28)41(30)2/h5-16,19-22H,17-18H2,1-4H3/b25-19-,26-20-,29-21-,30-22-
InChIKeyMGDONSTVNHLEGP-JWWHYLJESA-N
XLogP5.67
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3C)CC/C2=C/C=c2/c3cccc4cccc(c43)n2C)C(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is MGDONSTVNHLEGP-JWWHYLJESA-N. The full InChI is InChI=1S/C39H32N4O3/c1-40-29(27-13-5-9-23-11-7-15-31(40)34(23)27)21-19-25-17-18-26(33(25)36-37(44)42(3)39(46)43(4)38(36)45)20-22-30-28-14-6-10-24-12-8-16-32(35(24)28)41(30)2/h5-16,19-22H,17-18H2,1-4H3/b25-19-,26-20-,29-21-,30-22-.
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155765121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).