(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one

C76H112Br2N2O2S4 — CID 134164025

IUPAC(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc4c(cc32)sc2cc(Br)sc24)c2cc3sc4cc(Br)sc4c3cc21
InChIInChI=1S/C76H112Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-45-57(43-37-33-29-23-19-15-11-7-3)47-41-49-79-63-51-61-65(83-67-55-69(77)85-73(61)67)53-59(63)71(75(79)81)72-60-54-66-62(74-68(84-66)56-70(78)86-74)52-64(60)80(76(72)82)50-42-48-58(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h51-58H,5-50H2,1-4H3/b72-71+
InChIKeyJAYVANQORDMDLJ-APEFZGCFSA-N
MW1373.82 g/mol
LogP28.15
Rot. Bonds48

About (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one

(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one (PubChem CID 134164025) has the molecular formula C76H112Br2N2O2S4 and a molecular weight of 1373.82 g/mol. Its IUPAC name is (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one.

Molecular Properties

Compound Name(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one
PubChem CID134164025
Molecular FormulaC76H112Br2N2O2S4
Molecular Weight1373.82 g/mol
Exact Mass1370.60
IUPAC Name(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc4c(cc32)sc2cc(Br)sc24)c2cc3sc4cc(Br)sc4c3cc21
InChIInChI=1S/C76H112Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-45-57(43-37-33-29-23-19-15-11-7-3)47-41-49-79-63-51-61-65(83-67-55-69(77)85-73(61)67)53-59(63)71(75(79)81)72-60-54-66-62(74-68(84-66)56-70(78)86-74)52-64(60)80(76(72)82)50-42-48-58(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h51-58H,5-50H2,1-4H3/b72-71+
InChIKeyJAYVANQORDMDLJ-APEFZGCFSA-N
XLogP28.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.82
LogP ≤ 528.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one with MolForge

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Related Compounds

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CID 130231486
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
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(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
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6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
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2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
CID 88564871

Frequently Asked Questions

What is the IUPAC name of (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one?
The IUPAC name of (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one (CID 134164025) is (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one.
What is the SMILES notation for (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one?
The canonical SMILES for (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one is CCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc4c(cc32)sc2cc(Br)sc24)c2cc3sc4cc(Br)sc4c3cc21.
What is the InChIKey of (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one?
The InChIKey is JAYVANQORDMDLJ-APEFZGCFSA-N. The full InChI is InChI=1S/C76H112Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-45-57(43-37-33-29-23-19-15-11-7-3)47-41-49-79-63-51-61-65(83-67-55-69(77)85-73(61)67)53-59(63)71(75(79)81)72-60-54-66-62(74-68(84-66)56-70(78)86-74)52-64(60)80(76(72)82)50-42-48-58(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h51-58H,5-50H2,1-4H3/b72-71+.
What are the key properties of (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one?
(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one has a molecular weight of 1373.82 g/mol, XLogP of 28.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one is sourced from PubChem (CID 134164025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).