1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C72H103N3O4S2Sn — CID 90390012

IUPAC1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc([Sn](CCCC)(CCCC)CCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N(c3ccc(OCCCCCC)cc3)c3ccc(OCCCCCC)cc3)cc2)s1
InChIInChI=1S/C60H76N3O4S2.3C4H9.Sn/c1-5-9-13-17-19-21-41-61-57(53-26-25-45-68-53)55-56(60(61)65)58(62(59(55)64)42-22-20-18-14-10-6-2)54-40-39-52(69-54)46-27-29-47(30-28-46)63(48-31-35-50(36-32-48)66-43-23-15-11-7-3)49-33-37-51(38-34-49)67-44-24-16-12-8-4;3*1-3-4-2;/h25-40H,5-24,41-44H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyQAYUGMKDCNATDM-UHFFFAOYSA-N
MW1257.48 g/mol
LogP21.45
Rot. Bonds42

About 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90390012) has the molecular formula C72H103N3O4S2Sn and a molecular weight of 1257.48 g/mol. Its IUPAC name is 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID90390012
Molecular FormulaC72H103N3O4S2Sn
Molecular Weight1257.48 g/mol
Exact Mass1257.64
IUPAC Name1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc([Sn](CCCC)(CCCC)CCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N(c3ccc(OCCCCCC)cc3)c3ccc(OCCCCCC)cc3)cc2)s1
InChIInChI=1S/C60H76N3O4S2.3C4H9.Sn/c1-5-9-13-17-19-21-41-61-57(53-26-25-45-68-53)55-56(60(61)65)58(62(59(55)64)42-22-20-18-14-10-6-2)54-40-39-52(69-54)46-27-29-47(30-28-46)63(48-31-35-50(36-32-48)66-43-23-15-11-7-3)49-33-37-51(38-34-49)67-44-24-16-12-8-4;3*1-3-4-2;/h25-40H,5-24,41-44H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyQAYUGMKDCNATDM-UHFFFAOYSA-N
XLogP21.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.48
LogP ≤ 521.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 90390012) is 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc([Sn](CCCC)(CCCC)CCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N(c3ccc(OCCCCCC)cc3)c3ccc(OCCCCCC)cc3)cc2)s1.
What is the InChIKey of 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is QAYUGMKDCNATDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76N3O4S2.3C4H9.Sn/c1-5-9-13-17-19-21-41-61-57(53-26-25-45-68-53)55-56(60(61)65)58(62(59(55)64)42-22-20-18-14-10-6-2)54-40-39-52(69-54)46-27-29-47(30-28-46)63(48-31-35-50(36-32-48)66-43-23-15-11-7-3)49-33-37-51(38-34-49)67-44-24-16-12-8-4;3*1-3-4-2;/h25-40H,5-24,41-44H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1257.48 g/mol, XLogP of 21.45, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,5-dioctyl-4-(5-tributylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90390012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).