1,8-bis(6-methoxypyren-1-yl)pyrene

C50H30O2 — CID 58908186

IUPAC1,8-bis(6-methoxypyren-1-yl)pyrene
SMILESCOc1ccc2ccc3c(-c4ccc5ccc6ccc(-c7ccc8ccc9c(OC)ccc%10ccc7c8c%109)c7ccc4c5c67)ccc4ccc1c2c43
InChIInChI=1S/C50H30O2/c1-51-43-25-13-31-9-19-37-33(17-7-29-11-21-41(43)49(31)47(29)37)35-15-5-27-3-4-28-6-16-36(40-24-23-39(35)45(27)46(28)40)34-18-8-30-12-22-42-44(52-2)26-14-32-10-20-38(34)48(30)50(32)42/h3-26H,1-2H3
InChIKeyXQCQTAFZHVMWNW-UHFFFAOYSA-N
MW662.79 g/mol
LogP13.73
Rot. Bonds4

About 1,8-bis(6-methoxypyren-1-yl)pyrene

1,8-bis(6-methoxypyren-1-yl)pyrene (PubChem CID 58908186) has the molecular formula C50H30O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 1,8-bis(6-methoxypyren-1-yl)pyrene.

Molecular Properties

Compound Name1,8-bis(6-methoxypyren-1-yl)pyrene
PubChem CID58908186
Molecular FormulaC50H30O2
Molecular Weight662.79 g/mol
Exact Mass662.22
IUPAC Name1,8-bis(6-methoxypyren-1-yl)pyrene
SMILESCOc1ccc2ccc3c(-c4ccc5ccc6ccc(-c7ccc8ccc9c(OC)ccc%10ccc7c8c%109)c7ccc4c5c67)ccc4ccc1c2c43
InChIInChI=1S/C50H30O2/c1-51-43-25-13-31-9-19-37-33(17-7-29-11-21-41(43)49(31)47(29)37)35-15-5-27-3-4-28-6-16-36(40-24-23-39(35)45(27)46(28)40)34-18-8-30-12-22-42-44(52-2)26-14-32-10-20-38(34)48(30)50(32)42/h3-26H,1-2H3
InChIKeyXQCQTAFZHVMWNW-UHFFFAOYSA-N
XLogP13.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(6-methoxypyren-1-yl)pyrene?
The IUPAC name of 1,8-bis(6-methoxypyren-1-yl)pyrene (CID 58908186) is 1,8-bis(6-methoxypyren-1-yl)pyrene.
What is the SMILES notation for 1,8-bis(6-methoxypyren-1-yl)pyrene?
The canonical SMILES for 1,8-bis(6-methoxypyren-1-yl)pyrene is COc1ccc2ccc3c(-c4ccc5ccc6ccc(-c7ccc8ccc9c(OC)ccc%10ccc7c8c%109)c7ccc4c5c67)ccc4ccc1c2c43.
What is the InChIKey of 1,8-bis(6-methoxypyren-1-yl)pyrene?
The InChIKey is XQCQTAFZHVMWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O2/c1-51-43-25-13-31-9-19-37-33(17-7-29-11-21-41(43)49(31)47(29)37)35-15-5-27-3-4-28-6-16-36(40-24-23-39(35)45(27)46(28)40)34-18-8-30-12-22-42-44(52-2)26-14-32-10-20-38(34)48(30)50(32)42/h3-26H,1-2H3.
What are the key properties of 1,8-bis(6-methoxypyren-1-yl)pyrene?
1,8-bis(6-methoxypyren-1-yl)pyrene has a molecular weight of 662.79 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(6-methoxypyren-1-yl)pyrene is sourced from PubChem (CID 58908186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).