5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde

C63H54N6O6S4 — CID 146323761

IUPAC5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde
SMILESCCCCCCCCC(C)CN1C(=O)C2=C(c3ccc(/C=C/c4cccs4)s3)N(CC(C)C)C(=O)C2=C1c1ccc(/C=C/c2ccc(-c3cc4c(nc(-c5ccc6c(=O)n7c8ccoc8nc7c7cccc5c67)n4C=O)o3)s2)s1
InChIInChI=1S/C63H54N6O6S4/c1-5-6-7-8-9-10-13-37(4)34-67-56(54-53(63(67)73)55(66(62(54)72)33-36(2)3)50-27-22-40(78-50)18-17-38-14-12-31-76-38)51-28-23-41(79-51)20-19-39-21-26-49(77-39)48-32-47-60(75-48)64-57(68(47)35-70)43-24-25-45-52-42(43)15-11-16-44(52)58-65-59-46(29-30-74-59)69(58)61(45)71/h11-12,14-32,35-37H,5-10,13,33-34H2,1-4H3/b18-17+,20-19+
InChIKeyPTDCVFDLQSYZKT-GHPQSQKNSA-N
MW1119.43 g/mol
LogP15.94
Rot. Bonds20

About 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde

5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde (PubChem CID 146323761) has the molecular formula C63H54N6O6S4 and a molecular weight of 1119.43 g/mol. Its IUPAC name is 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde.

Molecular Properties

Compound Name5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde
PubChem CID146323761
Molecular FormulaC63H54N6O6S4
Molecular Weight1119.43 g/mol
Exact Mass1118.30
IUPAC Name5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde
SMILESCCCCCCCCC(C)CN1C(=O)C2=C(c3ccc(/C=C/c4cccs4)s3)N(CC(C)C)C(=O)C2=C1c1ccc(/C=C/c2ccc(-c3cc4c(nc(-c5ccc6c(=O)n7c8ccoc8nc7c7cccc5c67)n4C=O)o3)s2)s1
InChIInChI=1S/C63H54N6O6S4/c1-5-6-7-8-9-10-13-37(4)34-67-56(54-53(63(67)73)55(66(62(54)72)33-36(2)3)50-27-22-40(78-50)18-17-38-14-12-31-76-38)51-28-23-41(79-51)20-19-39-21-26-49(77-39)48-32-47-60(75-48)64-57(68(47)35-70)43-24-25-45-52-42(43)15-11-16-44(52)58-65-59-46(29-30-74-59)69(58)61(45)71/h11-12,14-32,35-37H,5-10,13,33-34H2,1-4H3/b18-17+,20-19+
InChIKeyPTDCVFDLQSYZKT-GHPQSQKNSA-N
XLogP15.94
TPSA136.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.43
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde?
The IUPAC name of 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde (CID 146323761) is 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde.
What is the SMILES notation for 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde?
The canonical SMILES for 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde is CCCCCCCCC(C)CN1C(=O)C2=C(c3ccc(/C=C/c4cccs4)s3)N(CC(C)C)C(=O)C2=C1c1ccc(/C=C/c2ccc(-c3cc4c(nc(-c5ccc6c(=O)n7c8ccoc8nc7c7cccc5c67)n4C=O)o3)s2)s1.
What is the InChIKey of 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde?
The InChIKey is PTDCVFDLQSYZKT-GHPQSQKNSA-N. The full InChI is InChI=1S/C63H54N6O6S4/c1-5-6-7-8-9-10-13-37(4)34-67-56(54-53(63(67)73)55(66(62(54)72)33-36(2)3)50-27-22-40(78-50)18-17-38-14-12-31-76-38)51-28-23-41(79-51)20-19-39-21-26-49(77-39)48-32-47-60(75-48)64-57(68(47)35-70)43-24-25-45-52-42(43)15-11-16-44(52)58-65-59-46(29-30-74-59)69(58)61(45)71/h11-12,14-32,35-37H,5-10,13,33-34H2,1-4H3/b18-17+,20-19+.
What are the key properties of 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde?
5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde has a molecular weight of 1119.43 g/mol, XLogP of 15.94, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-[5-[5-(2-methyldecyl)-2-(2-methylpropyl)-3,6-dioxo-1-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2-(10-oxo-5-oxa-3,9-diazapentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(18),2,4(8),6,11(19),12,14,16-octaen-14-yl)furo[2,3-d]imidazole-1-carbaldehyde is sourced from PubChem (CID 146323761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).