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

C46H54N8O4 — CID 156714243

IUPAC8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(=O)c2c(nc(-c3ccc4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)ccc6ccc3c4c65)n2C)n(C)c1=O
InChIInChI=1S/C46H54N8O4/c1-7-9-11-13-15-17-27-53-43(55)37-41(51(5)45(53)57)47-39(49(37)3)33-25-21-29-20-24-32-34(26-22-30-19-23-31(33)35(29)36(30)32)40-48-42-38(50(40)4)44(56)54(46(58)52(42)6)28-18-16-14-12-10-8-2/h19-26H,7-18,27-28H2,1-6H3
InChIKeyIBPHJAOTAWGPDM-UHFFFAOYSA-N
MW782.99 g/mol
LogP8.13
Rot. Bonds16

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

8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione (PubChem CID 156714243) has the molecular formula C46H54N8O4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione.

Molecular Properties

Compound Name8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione
PubChem CID156714243
Molecular FormulaC46H54N8O4
Molecular Weight782.99 g/mol
Exact Mass782.43
IUPAC Name8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(=O)c2c(nc(-c3ccc4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)ccc6ccc3c4c65)n2C)n(C)c1=O
InChIInChI=1S/C46H54N8O4/c1-7-9-11-13-15-17-27-53-43(55)37-41(51(5)45(53)57)47-39(49(37)3)33-25-21-29-20-24-32-34(26-22-30-19-23-31(33)35(29)36(30)32)40-48-42-38(50(40)4)44(56)54(46(58)52(42)6)28-18-16-14-12-10-8-2/h19-26H,7-18,27-28H2,1-6H3
InChIKeyIBPHJAOTAWGPDM-UHFFFAOYSA-N
XLogP8.13
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337
5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
CID 102098271
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 3097605
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 22109428
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
CID 155809306

Frequently Asked Questions

What is the IUPAC name of 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione?
The IUPAC name of 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione (CID 156714243) is 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione.
What is the SMILES notation for 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione?
The canonical SMILES for 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione is CCCCCCCCn1c(=O)c2c(nc(-c3ccc4ccc5c(-c6nc7c(c(=O)n(CCCCCCCC)c(=O)n7C)n6C)ccc6ccc3c4c65)n2C)n(C)c1=O.
What is the InChIKey of 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione?
The InChIKey is IBPHJAOTAWGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N8O4/c1-7-9-11-13-15-17-27-53-43(55)37-41(51(5)45(53)57)47-39(49(37)3)33-25-21-29-20-24-32-34(26-22-30-19-23-31(33)35(29)36(30)32)40-48-42-38(50(40)4)44(56)54(46(58)52(42)6)28-18-16-14-12-10-8-2/h19-26H,7-18,27-28H2,1-6H3.
What are the key properties of 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione?
8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione has a molecular weight of 782.99 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione is sourced from PubChem (CID 156714243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).