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

C43H40N4O2S — CID 157474518

IUPAC1,3-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
SMILESCCN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3CC)CC/C2=C\C=c2c3cccc4cccc(c43)n2CC)C(=O)N(CC)C1=S
InChIInChI=1S/C43H40N4O2S/c1-5-44-33(31-17-9-13-27-15-11-19-35(44)38(27)31)25-23-29-21-22-30(37(29)40-41(48)46(7-3)43(50)47(8-4)42(40)49)24-26-34-32-18-10-14-28-16-12-20-36(39(28)32)45(34)6-2/h9-20,23-26H,5-8,21-22H2,1-4H3/b29-23-,30-24+,33-25-,34-26?
InChIKeyBVKVKXGTILPRKA-AASBWHDYSA-N
MW676.89 g/mol
LogP7.58
Rot. Bonds6

About 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

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 (PubChem CID 157474518) has the molecular formula C43H40N4O2S and a molecular weight of 676.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID157474518
Molecular FormulaC43H40N4O2S
Molecular Weight676.89 g/mol
Exact Mass676.29
IUPAC Name1,3-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
SMILESCCN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3CC)CC/C2=C\C=c2c3cccc4cccc(c43)n2CC)C(=O)N(CC)C1=S
InChIInChI=1S/C43H40N4O2S/c1-5-44-33(31-17-9-13-27-15-11-19-35(44)38(27)31)25-23-29-21-22-30(37(29)40-41(48)46(7-3)43(50)47(8-4)42(40)49)24-26-34-32-18-10-14-28-16-12-20-36(39(28)32)45(34)6-2/h9-20,23-26H,5-8,21-22H2,1-4H3/b29-23-,30-24+,33-25-,34-26?
InChIKeyBVKVKXGTILPRKA-AASBWHDYSA-N
XLogP7.58
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 57.58
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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
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CID 101385222
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-[(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
1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
CID 57347266
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
CID 72594899
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
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
1-ethyl-2-methylidenebenzo[cd]indole
CID 23052627
(2Z)-2-(1-ethylbenzo[cd]indol-2-ylidene)-N-(4-methoxyphenyl)ethanimine
CID 59951291
5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 90161914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)C(=C2/C(=C\C=c3\c4cccc5cccc(c54)n3CC)CC/C2=C\C=c2c3cccc4cccc(c43)n2CC)C(=O)N(CC)C1=S.
What is the InChIKey of 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?
The InChIKey is BVKVKXGTILPRKA-AASBWHDYSA-N. The full InChI is InChI=1S/C43H40N4O2S/c1-5-44-33(31-17-9-13-27-15-11-19-35(44)38(27)31)25-23-29-21-22-30(37(29)40-41(48)46(7-3)43(50)47(8-4)42(40)49)24-26-34-32-18-10-14-28-16-12-20-36(39(28)32)45(34)6-2/h9-20,23-26H,5-8,21-22H2,1-4H3/b29-23-,30-24+,33-25-,34-26?.
What are the key properties of 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?
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 has a molecular weight of 676.89 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157474518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).