4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane

C199H245N9O18S6 — CID 161127985

IUPAC4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
SMILESCC.CC.CC.CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=O)O)cc2)s1.CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C(=O)O)cc7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1.CCCCCCc1cc(C2=C3C(=O)N(CC(CC)CCCC)C(c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)=C3C(=O)N2CC(CC)CCCC)sc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C69H85N3O6S2.C67H81N3O6S2.C57H61N3O6S2.3C2H6/c1-9-15-19-21-25-52-43-59(79-65(52)49-27-29-51(30-28-49)69(75)76)63-61-62(68(74)70(63)45-47(13-5)23-17-11-3)64(71(67(61)73)46-48(14-6)24-18-12-4)60-44-53(26-22-20-16-10-2)66(80-60)50-31-33-54(34-32-50)72(55-35-39-57(77-7)40-36-55)56-37-41-58(78-8)42-38-56;1-7-13-17-19-43-75-55-35-31-53(32-36-55)70(54-33-37-56(38-34-54)76-44-20-18-14-8-2)52-29-27-50(28-30-52)58-40-42-60(78-58)64-62-61(65(71)69(64)46-48(12-6)22-16-10-4)63(68(66(62)72)45-47(11-5)21-15-9-3)59-41-39-57(77-59)49-23-25-51(26-24-49)67(73)74;1-7-11-13-37(9-3)35-58-53(49-33-31-47(67-49)39-15-17-41(18-16-39)57(63)64)51-52(56(58)62)54(59(55(51)61)36-38(10-4)14-12-8-2)50-34-32-48(68-50)40-19-21-42(22-20-40)60(43-23-27-45(65-5)28-24-43)44-25-29-46(66-6)30-26-44;3*1-2/h27-44,47-48H,9-26,45-46H2,1-8H3,(H,75,76);23-42,47-48H,7-22,43-46H2,1-6H3,(H,73,74);15-34,37-38H,7-14,35-36H2,1-6H3,(H,63,64);3*1-2H3
InChIKeyULUPSNSCIZBVHZ-UHFFFAOYSA-N
MW3243.60 g/mol
LogP54.93
Rot. Bonds86

About 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane

4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane (PubChem CID 161127985) has the molecular formula C199H245N9O18S6 and a molecular weight of 3243.60 g/mol. Its IUPAC name is 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
PubChem CID161127985
Molecular FormulaC199H245N9O18S6
Molecular Weight3243.60 g/mol
Exact Mass3240.69
IUPAC Name4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
SMILESCC.CC.CC.CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=O)O)cc2)s1.CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C(=O)O)cc7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1.CCCCCCc1cc(C2=C3C(=O)N(CC(CC)CCCC)C(c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)=C3C(=O)N2CC(CC)CCCC)sc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C69H85N3O6S2.C67H81N3O6S2.C57H61N3O6S2.3C2H6/c1-9-15-19-21-25-52-43-59(79-65(52)49-27-29-51(30-28-49)69(75)76)63-61-62(68(74)70(63)45-47(13-5)23-17-11-3)64(71(67(61)73)46-48(14-6)24-18-12-4)60-44-53(26-22-20-16-10-2)66(80-60)50-31-33-54(34-32-50)72(55-35-39-57(77-7)40-36-55)56-37-41-58(78-8)42-38-56;1-7-13-17-19-43-75-55-35-31-53(32-36-55)70(54-33-37-56(38-34-54)76-44-20-18-14-8-2)52-29-27-50(28-30-52)58-40-42-60(78-58)64-62-61(65(71)69(64)46-48(12-6)22-16-10-4)63(68(66(62)72)45-47(11-5)21-15-9-3)59-41-39-57(77-59)49-23-25-51(26-24-49)67(73)74;1-7-11-13-37(9-3)35-58-53(49-33-31-47(67-49)39-15-17-41(18-16-39)57(63)64)51-52(56(58)62)54(59(55(51)61)36-38(10-4)14-12-8-2)50-34-32-48(68-50)40-19-21-42(22-20-40)60(43-23-27-45(65-5)28-24-43)44-25-29-46(66-6)30-26-44;3*1-2/h27-44,47-48H,9-26,45-46H2,1-8H3,(H,75,76);23-42,47-48H,7-22,43-46H2,1-6H3,(H,73,74);15-34,37-38H,7-14,35-36H2,1-6H3,(H,63,64);3*1-2H3
InChIKeyULUPSNSCIZBVHZ-UHFFFAOYSA-N
XLogP54.93
TPSA298.86 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds86
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003243.60
LogP ≤ 554.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane with MolForge

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Related Compounds

(Z)-3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-isocyanoprop-2-enoic acid
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4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde
CID 135297806
N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
CID 58825940
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid
CID 102162821
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane?
The IUPAC name of 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane (CID 161127985) is 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane.
What is the SMILES notation for 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane?
The canonical SMILES for 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane is CC.CC.CC.CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=O)O)cc2)s1.CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C(=O)O)cc7)s6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1.CCCCCCc1cc(C2=C3C(=O)N(CC(CC)CCCC)C(c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)=C3C(=O)N2CC(CC)CCCC)sc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane?
The InChIKey is ULUPSNSCIZBVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H85N3O6S2.C67H81N3O6S2.C57H61N3O6S2.3C2H6/c1-9-15-19-21-25-52-43-59(79-65(52)49-27-29-51(30-28-49)69(75)76)63-61-62(68(74)70(63)45-47(13-5)23-17-11-3)64(71(67(61)73)46-48(14-6)24-18-12-4)60-44-53(26-22-20-16-10-2)66(80-60)50-31-33-54(34-32-50)72(55-35-39-57(77-7)40-36-55)56-37-41-58(78-8)42-38-56;1-7-13-17-19-43-75-55-35-31-53(32-36-55)70(54-33-37-56(38-34-54)76-44-20-18-14-8-2)52-29-27-50(28-30-52)58-40-42-60(78-58)64-62-61(65(71)69(64)46-48(12-6)22-16-10-4)63(68(66(62)72)45-47(11-5)21-15-9-3)59-41-39-57(77-59)49-23-25-51(26-24-49)67(73)74;1-7-11-13-37(9-3)35-58-53(49-33-31-47(67-49)39-15-17-41(18-16-39)57(63)64)51-52(56(58)62)54(59(55(51)61)36-38(10-4)14-12-8-2)50-34-32-48(68-50)40-19-21-42(22-20-40)60(43-23-27-45(65-5)28-24-43)44-25-29-46(66-6)30-26-44;3*1-2/h27-44,47-48H,9-26,45-46H2,1-8H3,(H,75,76);23-42,47-48H,7-22,43-46H2,1-6H3,(H,73,74);15-34,37-38H,7-14,35-36H2,1-6H3,(H,63,64);3*1-2H3.
What are the key properties of 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane?
4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane has a molecular weight of 3243.60 g/mol, XLogP of 54.93, 86 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane is sourced from PubChem (CID 161127985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).