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

C48H50N4O3 — CID 59955776

IUPAC1,3-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
SMILESCCCCC(C)Cn1/c(=C/C=C2CC/C(=C/C=c3\c4cccc5cccc(c54)n3CC(C)C)C2=C2C(=O)N(C)C(=O)N(C)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C48H50N4O3/c1-7-8-13-31(4)29-52-39(37-19-10-15-33-17-12-21-41(52)44(33)37)27-25-35-23-22-34(42(35)45-46(53)49(5)48(55)50(6)47(45)54)24-26-38-36-18-9-14-32-16-11-20-40(43(32)36)51(38)28-30(2)3/h9-12,14-21,24-27,30-31H,7-8,13,22-23,28-29H2,1-6H3/b34-24-,35-25?,38-26+,39-27+
InChIKeyURSROOOMJQRKTR-IGFXWHPJSA-N
MW730.95 g/mol
LogP9.08
Rot. Bonds9

About 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

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 (PubChem CID 59955776) has the molecular formula C48H50N4O3 and a molecular weight of 730.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID59955776
Molecular FormulaC48H50N4O3
Molecular Weight730.95 g/mol
Exact Mass730.39
IUPAC Name1,3-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
SMILESCCCCC(C)Cn1/c(=C/C=C2CC/C(=C/C=c3\c4cccc5cccc(c54)n3CC(C)C)C2=C2C(=O)N(C)C(=O)N(C)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C48H50N4O3/c1-7-8-13-31(4)29-52-39(37-19-10-15-33-17-12-21-41(52)44(33)37)27-25-35-23-22-34(42(35)45-46(53)49(5)48(55)50(6)47(45)54)24-26-38-36-18-9-14-32-16-11-20-40(43(32)36)51(38)28-30(2)3/h9-12,14-21,24-27,30-31H,7-8,13,22-23,28-29H2,1-6H3/b34-24-,35-25?,38-26+,39-27+
InChIKeyURSROOOMJQRKTR-IGFXWHPJSA-N
XLogP9.08
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 59.08
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'}

Analyze 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 with MolForge

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Related Compounds

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
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,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
1,3-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
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
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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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
(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
11-(2-methylhexyl)benzo[a]carbazole
CID 170243502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)Cn1/c(=C/C=C2CC/C(=C/C=c3\c4cccc5cccc(c54)n3CC(C)C)C2=C2C(=O)N(C)C(=O)N(C)C2=O)c2cccc3cccc1c32.
What is the InChIKey of 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?
The InChIKey is URSROOOMJQRKTR-IGFXWHPJSA-N. The full InChI is InChI=1S/C48H50N4O3/c1-7-8-13-31(4)29-52-39(37-19-10-15-33-17-12-21-41(52)44(33)37)27-25-35-23-22-34(42(35)45-46(53)49(5)48(55)50(6)47(45)54)24-26-38-36-18-9-14-32-16-11-20-40(43(32)36)51(38)28-30(2)3/h9-12,14-21,24-27,30-31H,7-8,13,22-23,28-29H2,1-6H3/b34-24-,35-25?,38-26+,39-27+.
What are the key properties of 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?
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 has a molecular weight of 730.95 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59955776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).