(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid

C58H62N4O5S — CID 123902478

IUPAC(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc7c(c6)C6CCCC6N7c6ccc(C)cc6)s5)=C4C(=O)N3CC(CC)CCCC)cc2)o1)C(=O)O
InChIInChI=1S/C58H62N4O5S/c1-7-11-14-37(9-3)34-60-54(40-22-20-39(21-23-40)49-29-27-43(67-49)33-46(59-6)58(65)66)52-53(57(60)64)55(61(56(52)63)35-38(10-4)15-12-8-2)51-31-30-50(68-51)41-24-28-48-45(32-41)44-16-13-17-47(44)62(48)42-25-18-36(5)19-26-42/h18-33,37-38,44,47H,7-17,34-35H2,1-5H3,(H,65,66)/b46-33-
InChIKeyVEJYLDCAEHCYCB-QQUIVGOHSA-N
MW927.22 g/mol
LogP14.36
Rot. Bonds19

About (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 123902478) has the molecular formula C58H62N4O5S and a molecular weight of 927.22 g/mol. Its IUPAC name is (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID123902478
Molecular FormulaC58H62N4O5S
Molecular Weight927.22 g/mol
Exact Mass926.44
IUPAC Name(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc7c(c6)C6CCCC6N7c6ccc(C)cc6)s5)=C4C(=O)N3CC(CC)CCCC)cc2)o1)C(=O)O
InChIInChI=1S/C58H62N4O5S/c1-7-11-14-37(9-3)34-60-54(40-22-20-39(21-23-40)49-29-27-43(67-49)33-46(59-6)58(65)66)52-53(57(60)64)55(61(56(52)63)35-38(10-4)15-12-8-2)51-31-30-50(68-51)41-24-28-48-45(32-41)44-16-13-17-47(44)62(48)42-25-18-36(5)19-26-42/h18-33,37-38,44,47H,7-17,34-35H2,1-5H3,(H,65,66)/b46-33-
InChIKeyVEJYLDCAEHCYCB-QQUIVGOHSA-N
XLogP14.36
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.22
LogP ≤ 514.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid (CID 123902478) is (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc7c(c6)C6CCCC6N7c6ccc(C)cc6)s5)=C4C(=O)N3CC(CC)CCCC)cc2)o1)C(=O)O.
What is the InChIKey of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is VEJYLDCAEHCYCB-QQUIVGOHSA-N. The full InChI is InChI=1S/C58H62N4O5S/c1-7-11-14-37(9-3)34-60-54(40-22-20-39(21-23-40)49-29-27-43(67-49)33-46(59-6)58(65)66)52-53(57(60)64)55(61(56(52)63)35-38(10-4)15-12-8-2)51-31-30-50(68-51)41-24-28-48-45(32-41)44-16-13-17-47(44)62(48)42-25-18-36(5)19-26-42/h18-33,37-38,44,47H,7-17,34-35H2,1-5H3,(H,65,66)/b46-33-.
What are the key properties of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 927.22 g/mol, XLogP of 14.36, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 123902478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).