1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione

C56H79N3O2S4 — CID 58434887

IUPAC1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C4=C5C(=C(c6ccc(C)s6)C(=O)N5CC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C4=O)s3)cc21
InChIInChI=1S/C56H79N3O2S4/c1-8-13-18-21-22-25-34-57-43-35-40(7)63-53(43)54-44(57)36-48(65-54)45-32-33-47(64-45)50-52-51(58(56(50)61)37-41(26-16-11-4)28-23-19-14-9-2)49(46-31-30-39(6)62-46)55(60)59(52)38-42(27-17-12-5)29-24-20-15-10-3/h30-33,35-36,41-42H,8-29,34,37-38H2,1-7H3
InChIKeyAPNDWAKLVDMECB-UHFFFAOYSA-N
MW954.53 g/mol
LogP18.05
Rot. Bonds30

About 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione

1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione (PubChem CID 58434887) has the molecular formula C56H79N3O2S4 and a molecular weight of 954.53 g/mol. Its IUPAC name is 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione.

Molecular Properties

Compound Name1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
PubChem CID58434887
Molecular FormulaC56H79N3O2S4
Molecular Weight954.53 g/mol
Exact Mass953.51
IUPAC Name1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C4=C5C(=C(c6ccc(C)s6)C(=O)N5CC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C4=O)s3)cc21
InChIInChI=1S/C56H79N3O2S4/c1-8-13-18-21-22-25-34-57-43-35-40(7)63-53(43)54-44(57)36-48(65-54)45-32-33-47(64-45)50-52-51(58(56(50)61)37-41(26-16-11-4)28-23-19-14-9-2)49(46-31-30-39(6)62-46)55(60)59(52)38-42(27-17-12-5)29-24-20-15-10-3/h30-33,35-36,41-42H,8-29,34,37-38H2,1-7H3
InChIKeyAPNDWAKLVDMECB-UHFFFAOYSA-N
XLogP18.05
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.53
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The IUPAC name of 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione (CID 58434887) is 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione.
What is the SMILES notation for 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The canonical SMILES for 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione is CCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C4=C5C(=C(c6ccc(C)s6)C(=O)N5CC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C4=O)s3)cc21.
What is the InChIKey of 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The InChIKey is APNDWAKLVDMECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H79N3O2S4/c1-8-13-18-21-22-25-34-57-43-35-40(7)63-53(43)54-44(57)36-48(65-54)45-32-33-47(64-45)50-52-51(58(56(50)61)37-41(26-16-11-4)28-23-19-14-9-2)49(46-31-30-39(6)62-46)55(60)59(52)38-42(27-17-12-5)29-24-20-15-10-3/h30-33,35-36,41-42H,8-29,34,37-38H2,1-7H3.
What are the key properties of 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione has a molecular weight of 954.53 g/mol, XLogP of 18.05, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-butyloctyl)-6-[5-(10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione is sourced from PubChem (CID 58434887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).