2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione

C32H30O10 — CID 25068119

IUPAC2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione
SMILESCOc1c(CC(C)=O)c2c3c(CC(C)=O)c(OC)c(=O)c4c(OC)cc(OC)c(c5c(OC)cc(OC)c(c1=O)c52)c43
InChIInChI=1S/C32H30O10/c1-13(33)9-15-21-22-16(10-14(2)34)32(42-8)30(36)26-20(40-6)12-18(38-4)24(28(22)26)23-17(37-3)11-19(39-5)25(27(21)23)29(35)31(15)41-7/h11-12H,9-10H2,1-8H3
InChIKeyNJFBDPJCCXTORI-UHFFFAOYSA-N
MW574.58 g/mol
LogP4.21
Rot. Bonds10

About 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione

2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione (PubChem CID 25068119) has the molecular formula C32H30O10 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione.

Molecular Properties

Compound Name2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione
PubChem CID25068119
Molecular FormulaC32H30O10
Molecular Weight574.58 g/mol
Exact Mass574.18
IUPAC Name2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione
SMILESCOc1c(CC(C)=O)c2c3c(CC(C)=O)c(OC)c(=O)c4c(OC)cc(OC)c(c5c(OC)cc(OC)c(c1=O)c52)c43
InChIInChI=1S/C32H30O10/c1-13(33)9-15-21-22-16(10-14(2)34)32(42-8)30(36)26-20(40-6)12-18(38-4)24(28(22)26)23-17(37-3)11-19(39-5)25(27(21)23)29(35)31(15)41-7/h11-12H,9-10H2,1-8H3
InChIKeyNJFBDPJCCXTORI-UHFFFAOYSA-N
XLogP4.21
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione?
The IUPAC name of 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione (CID 25068119) is 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione.
What is the SMILES notation for 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione?
The canonical SMILES for 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione is COc1c(CC(C)=O)c2c3c(CC(C)=O)c(OC)c(=O)c4c(OC)cc(OC)c(c5c(OC)cc(OC)c(c1=O)c52)c43.
What is the InChIKey of 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione?
The InChIKey is NJFBDPJCCXTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O10/c1-13(33)9-15-21-22-16(10-14(2)34)32(42-8)30(36)26-20(40-6)12-18(38-4)24(28(22)26)23-17(37-3)11-19(39-5)25(27(21)23)29(35)31(15)41-7/h11-12H,9-10H2,1-8H3.
What are the key properties of 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione?
2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione has a molecular weight of 574.58 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,7,9,11-hexamethoxy-1,12-bis(2-oxopropyl)perylene-3,10-dione is sourced from PubChem (CID 25068119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).