1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one

C47H49N4O2S+ — CID 135996729

IUPAC1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)c(=O)n(CC)c1=S
InChIInChI=1S/C47H48N4O2S/c1-9-50-43(52)40(44(53)51(10-2)45(50)54)39-31(23-27-37-46(3,4)41-33-17-13-11-15-29(33)21-25-35(41)48(37)7)19-20-32(39)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)49(38)8/h11-18,21-28H,9-10,19-20H2,1-8H3/p+1/b31-23+,37-27+
InChIKeyFXPLZSTTZKHIRJ-DNAAOZBZSA-O
MW734.00 g/mol
LogP10.48
Rot. Bonds6

About 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one

1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one (PubChem CID 135996729) has the molecular formula C47H49N4O2S+ and a molecular weight of 734.00 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one
PubChem CID135996729
Molecular FormulaC47H49N4O2S+
Molecular Weight734.00 g/mol
Exact Mass733.36
IUPAC Name1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)c(=O)n(CC)c1=S
InChIInChI=1S/C47H48N4O2S/c1-9-50-43(52)40(44(53)51(10-2)45(50)54)39-31(23-27-37-46(3,4)41-33-17-13-11-15-29(33)21-25-35(41)48(37)7)19-20-32(39)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)49(38)8/h11-18,21-28H,9-10,19-20H2,1-8H3/p+1/b31-23+,37-27+
InChIKeyFXPLZSTTZKHIRJ-DNAAOZBZSA-O
XLogP10.48
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
CID 123192361
(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
CID 15476172
5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 90737758
1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 140641278
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 43833419
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid
CID 43833430
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
2-[2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
CID 91869516
1,3-dimethyl-2,6-dioxo-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-diazinan-4-olate
CID 58709283
4-methylbenzenesulfonate;2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-ol
CID 162310579
3-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylpropanoic acid
CID 89339180
2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 74058293

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one (CID 135996729) is 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one is CCn1c(O)c(C2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one?
The InChIKey is FXPLZSTTZKHIRJ-DNAAOZBZSA-O. The full InChI is InChI=1S/C47H48N4O2S/c1-9-50-43(52)40(44(53)51(10-2)45(50)54)39-31(23-27-37-46(3,4)41-33-17-13-11-15-29(33)21-25-35(41)48(37)7)19-20-32(39)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)49(38)8/h11-18,21-28H,9-10,19-20H2,1-8H3/p+1/b31-23+,37-27+.
What are the key properties of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one?
1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one has a molecular weight of 734.00 g/mol, XLogP of 10.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[(5E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]pyrimidin-4-one is sourced from PubChem (CID 135996729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).