3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione

C76H98N16O8 — CID 156714240

IUPAC3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione
SMILESCCCCCCCCn1c(=O)c2c(nc(-c3cc(-c4nc5c(c(=O)n(CCCCCCCC)c(=O)n5C)n4C)c4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)cc(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)c6ccc3c4c65)n2C)n(C)c1=O
InChIInChI=1S/C76H98N16O8/c1-13-17-21-25-29-33-41-89-69(93)57-65(85(9)73(89)97)77-61(81(57)5)51-45-52(62-78-66-58(82(62)6)70(94)90(74(98)86(66)10)42-34-30-26-22-18-14-2)48-39-40-50-54(64-80-68-60(84(64)8)72(96)92(76(100)88(68)12)44-36-32-28-24-20-16-4)46-53(49-38-37-47(51)55(48)56(49)50)63-79-67-59(83(63)7)71(95)91(75(99)87(67)11)43-35-31-27-23-19-15-3/h37-40,45-46H,13-36,41-44H2,1-12H3
InChIKeyNKFDSNPIFVFZOR-UHFFFAOYSA-N
MW1363.72 g/mol
LogP11.68
Rot. Bonds32

About 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione

3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione (PubChem CID 156714240) has the molecular formula C76H98N16O8 and a molecular weight of 1363.72 g/mol. Its IUPAC name is 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione
PubChem CID156714240
Molecular FormulaC76H98N16O8
Molecular Weight1363.72 g/mol
Exact Mass1362.78
IUPAC Name3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione
SMILESCCCCCCCCn1c(=O)c2c(nc(-c3cc(-c4nc5c(c(=O)n(CCCCCCCC)c(=O)n5C)n4C)c4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)cc(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)c6ccc3c4c65)n2C)n(C)c1=O
InChIInChI=1S/C76H98N16O8/c1-13-17-21-25-29-33-41-89-69(93)57-65(85(9)73(89)97)77-61(81(57)5)51-45-52(62-78-66-58(82(62)6)70(94)90(74(98)86(66)10)42-34-30-26-22-18-14-2)48-39-40-50-54(64-80-68-60(84(64)8)72(96)92(76(100)88(68)12)44-36-32-28-24-20-16-4)46-53(49-38-37-47(51)55(48)56(49)50)63-79-67-59(83(63)7)71(95)91(75(99)87(67)11)43-35-31-27-23-19-15-3/h37-40,45-46H,13-36,41-44H2,1-12H3
InChIKeyNKFDSNPIFVFZOR-UHFFFAOYSA-N
XLogP11.68
TPSA247.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.72
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione (CID 156714240) is 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione is CCCCCCCCn1c(=O)c2c(nc(-c3cc(-c4nc5c(c(=O)n(CCCCCCCC)c(=O)n5C)n4C)c4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)cc(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)c6ccc3c4c65)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione?
The InChIKey is NKFDSNPIFVFZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H98N16O8/c1-13-17-21-25-29-33-41-89-69(93)57-65(85(9)73(89)97)77-61(81(57)5)51-45-52(62-78-66-58(82(62)6)70(94)90(74(98)86(66)10)42-34-30-26-22-18-14-2)48-39-40-50-54(64-80-68-60(84(64)8)72(96)92(76(100)88(68)12)44-36-32-28-24-20-16-4)46-53(49-38-37-47(51)55(48)56(49)50)63-79-67-59(83(63)7)71(95)91(75(99)87(67)11)43-35-31-27-23-19-15-3/h37-40,45-46H,13-36,41-44H2,1-12H3.
What are the key properties of 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione?
3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione has a molecular weight of 1363.72 g/mol, XLogP of 11.68, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione is sourced from PubChem (CID 156714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).