(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate

C94H112N4O5SSe — CID 162781797

IUPAC(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5sc(-c6ccc7c8c(cccc68)C(/C=C6/C(=O)C(/C(C)=c8\c9cccc%10cccc(c%109)n8CCCCCCCC)=C6[O-])=[N+]7CCCCCCCC)cc5OCCCCCC)cc4n(C)c3c2)cc1
InChIInChI=1S/C94H112N4O5SSe/c1-8-13-18-23-27-31-57-96-80-56-55-73(74-41-38-42-75(89(74)80)82(96)63-78-91(99)87(92(78)100)66(6)90-77-43-36-39-67-40-37-44-79(88(67)77)97(90)58-32-28-24-19-14-9-2)85-65-84(103-61-33-22-17-12-5)93(104-85)86-64-83-94(105-86)76-54-49-70(62-81(76)95(83)7)98(68-45-50-71(51-46-68)101-59-34-29-25-20-15-10-3)69-47-52-72(53-48-69)102-60-35-30-26-21-16-11-4/h36-56,62-65H,8-35,57-61H2,1-7H3
InChIKeyBXEJFLUPCAHSDY-UHFFFAOYSA-N
MW1488.98 g/mol
LogP24.83
Rot. Bonds43

About (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate

(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate (PubChem CID 162781797) has the molecular formula C94H112N4O5SSe and a molecular weight of 1488.98 g/mol. Its IUPAC name is (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate
PubChem CID162781797
Molecular FormulaC94H112N4O5SSe
Molecular Weight1488.98 g/mol
Exact Mass1488.75
IUPAC Name(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5sc(-c6ccc7c8c(cccc68)C(/C=C6/C(=O)C(/C(C)=c8\c9cccc%10cccc(c%109)n8CCCCCCCC)=C6[O-])=[N+]7CCCCCCCC)cc5OCCCCCC)cc4n(C)c3c2)cc1
InChIInChI=1S/C94H112N4O5SSe/c1-8-13-18-23-27-31-57-96-80-56-55-73(74-41-38-42-75(89(74)80)82(96)63-78-91(99)87(92(78)100)66(6)90-77-43-36-39-67-40-37-44-79(88(67)77)97(90)58-32-28-24-19-14-9-2)85-65-84(103-61-33-22-17-12-5)93(104-85)86-64-83-94(105-86)76-54-49-70(62-81(76)95(83)7)98(68-45-50-71(51-46-68)101-59-34-29-25-20-15-10-3)69-47-52-72(53-48-69)102-60-35-30-26-21-16-11-4/h36-56,62-65H,8-35,57-61H2,1-7H3
InChIKeyBXEJFLUPCAHSDY-UHFFFAOYSA-N
XLogP24.83
TPSA83.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001488.98
LogP ≤ 524.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 162781829
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
2-[23-[6-(4-octoxy-N-(4-octoxyphenyl)anilino)-4-octylselenopheno[3,2-b]indol-2-yl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-17-yl]-N,N-bis(4-octoxyphenyl)-4-octylselenopheno[3,2-b]indol-6-amine;phenanthrene-9,10-dione
CID 163984408
(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177409542
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 171129626
(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
CID 169488197
2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 91120047
(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177499590
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole tetrafluoroborate
CID 171129627
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 137150239
5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 139256580
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate (CID 162781797) is (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4[se]c(-c5sc(-c6ccc7c8c(cccc68)C(/C=C6/C(=O)C(/C(C)=c8\c9cccc%10cccc(c%109)n8CCCCCCCC)=C6[O-])=[N+]7CCCCCCCC)cc5OCCCCCC)cc4n(C)c3c2)cc1.
What is the InChIKey of (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate?
The InChIKey is BXEJFLUPCAHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H112N4O5SSe/c1-8-13-18-23-27-31-57-96-80-56-55-73(74-41-38-42-75(89(74)80)82(96)63-78-91(99)87(92(78)100)66(6)90-77-43-36-39-67-40-37-44-79(88(67)77)97(90)58-32-28-24-19-14-9-2)85-65-84(103-61-33-22-17-12-5)93(104-85)86-64-83-94(105-86)76-54-49-70(62-81(76)95(83)7)98(68-45-50-71(51-46-68)101-59-34-29-25-20-15-10-3)69-47-52-72(53-48-69)102-60-35-30-26-21-16-11-4/h36-56,62-65H,8-35,57-61H2,1-7H3.
What are the key properties of (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate?
(4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate has a molecular weight of 1488.98 g/mol, XLogP of 24.83, 43 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[6-[4-hexoxy-5-[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)selenopheno[3,2-b]indol-2-yl]thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162781797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).