2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C97H124N10O18 — CID 164776472

IUPAC2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)Cn4c(=O)n(CC=C)c(=O)n(CC=C)c4=O)c(-n4c(=O)c5cc6c(=O)n(CCCCCCCCC7CCC(CCCCCC)C(CCCCCCCC)C7CCCCCCCCn7c(=O)c8cc9c(=O)n(C)c(=O)c9cc8c7=O)c(=O)c6cc5c4=O)c3)cc2C)c1=O
InChIInChI=1S/C97H124N10O18/c1-11-17-19-21-27-33-39-70-64(37-31-20-18-12-2)41-42-65(71(70)40-34-28-23-25-30-36-51-99-85(112)74-55-72-73(56-75(74)86(99)113)84(111)98(10)83(72)110)38-32-26-22-24-29-35-52-100-87(114)76-57-78-79(58-77(76)88(100)115)90(117)107(89(78)116)80-54-67(44-46-82(80)125-62-69(109)60-106-95(122)103(49-15-5)92(119)104(50-16-6)96(106)123)97(8,9)66-43-45-81(63(7)53-66)124-61-68(108)59-105-93(120)101(47-13-3)91(118)102(48-14-4)94(105)121/h13-16,43-46,53-58,64-65,68-71,108-109H,3-6,11-12,17-42,47-52,59-62H2,1-2,7-10H3
InChIKeyLWDYAASWBYOYGI-UHFFFAOYSA-N
MW1718.11 g/mol
LogP11.03
Rot. Bonds51

About 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 164776472) has the molecular formula C97H124N10O18 and a molecular weight of 1718.11 g/mol. Its IUPAC name is 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID164776472
Molecular FormulaC97H124N10O18
Molecular Weight1718.11 g/mol
Exact Mass1716.91
IUPAC Name2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)Cn4c(=O)n(CC=C)c(=O)n(CC=C)c4=O)c(-n4c(=O)c5cc6c(=O)n(CCCCCCCCC7CCC(CCCCCC)C(CCCCCCCC)C7CCCCCCCCn7c(=O)c8cc9c(=O)n(C)c(=O)c9cc8c7=O)c(=O)c6cc5c4=O)c3)cc2C)c1=O
InChIInChI=1S/C97H124N10O18/c1-11-17-19-21-27-33-39-70-64(37-31-20-18-12-2)41-42-65(71(70)40-34-28-23-25-30-36-51-99-85(112)74-55-72-73(56-75(74)86(99)113)84(111)98(10)83(72)110)38-32-26-22-24-29-35-52-100-87(114)76-57-78-79(58-77(76)88(100)115)90(117)107(89(78)116)80-54-67(44-46-82(80)125-62-69(109)60-106-95(122)103(49-15-5)92(119)104(50-16-6)96(106)123)97(8,9)66-43-45-81(63(7)53-66)124-61-68(108)59-105-93(120)101(47-13-3)91(118)102(48-14-4)94(105)121/h13-16,43-46,53-58,64-65,68-71,108-109H,3-6,11-12,17-42,47-52,59-62H2,1-2,7-10H3
InChIKeyLWDYAASWBYOYGI-UHFFFAOYSA-N
XLogP11.03
TPSA347.20 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds51
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.11
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 164776472) is 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)Cn4c(=O)n(CC=C)c(=O)n(CC=C)c4=O)c(-n4c(=O)c5cc6c(=O)n(CCCCCCCCC7CCC(CCCCCC)C(CCCCCCCC)C7CCCCCCCCn7c(=O)c8cc9c(=O)n(C)c(=O)c9cc8c7=O)c(=O)c6cc5c4=O)c3)cc2C)c1=O.
What is the InChIKey of 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is LWDYAASWBYOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H124N10O18/c1-11-17-19-21-27-33-39-70-64(37-31-20-18-12-2)41-42-65(71(70)40-34-28-23-25-30-36-51-99-85(112)74-55-72-73(56-75(74)86(99)113)84(111)98(10)83(72)110)38-32-26-22-24-29-35-52-100-87(114)76-57-78-79(58-77(76)88(100)115)90(117)107(89(78)116)80-54-67(44-46-82(80)125-62-69(109)60-106-95(122)103(49-15-5)92(119)104(50-16-6)96(106)123)97(8,9)66-43-45-81(63(7)53-66)124-61-68(108)59-105-93(120)101(47-13-3)91(118)102(48-14-4)94(105)121/h13-16,43-46,53-58,64-65,68-71,108-109H,3-6,11-12,17-42,47-52,59-62H2,1-2,7-10H3.
What are the key properties of 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1718.11 g/mol, XLogP of 11.03, 51 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-hexyl-6-[8-[2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]octyl]-2-octylcyclohexyl]octyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 164776472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).