1,2,3,4-tetraphenoxyperylene

C44H28O4 — CID 87546464

IUPAC1,2,3,4-tetraphenoxyperylene
SMILESc1ccc(Oc2c(Oc3ccccc3)c3c(Oc4ccccc4)ccc4c5cccc6cccc(c(c2Oc2ccccc2)c34)c65)cc1
InChIInChI=1S/C44H28O4/c1-5-17-30(18-6-1)45-37-28-27-35-34-25-13-15-29-16-14-26-36(38(29)34)40-39(35)41(37)43(47-32-21-9-3-10-22-32)44(48-33-23-11-4-12-24-33)42(40)46-31-19-7-2-8-20-31/h1-28H
InChIKeyJTVDBNVXQKUYIF-UHFFFAOYSA-N
MW620.70 g/mol
LogP12.91
Rot. Bonds8

About 1,2,3,4-tetraphenoxyperylene

1,2,3,4-tetraphenoxyperylene (PubChem CID 87546464) has the molecular formula C44H28O4 and a molecular weight of 620.70 g/mol. Its IUPAC name is 1,2,3,4-tetraphenoxyperylene.

Molecular Properties

Compound Name1,2,3,4-tetraphenoxyperylene
PubChem CID87546464
Molecular FormulaC44H28O4
Molecular Weight620.70 g/mol
Exact Mass620.20
IUPAC Name1,2,3,4-tetraphenoxyperylene
SMILESc1ccc(Oc2c(Oc3ccccc3)c3c(Oc4ccccc4)ccc4c5cccc6cccc(c(c2Oc2ccccc2)c34)c65)cc1
InChIInChI=1S/C44H28O4/c1-5-17-30(18-6-1)45-37-28-27-35-34-25-13-15-29-16-14-26-36(38(29)34)40-39(35)41(37)43(47-32-21-9-3-10-22-32)44(48-33-23-11-4-12-24-33)42(40)46-31-19-7-2-8-20-31/h1-28H
InChIKeyJTVDBNVXQKUYIF-UHFFFAOYSA-N
XLogP12.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,2,3,4-tetraphenoxyperylene?
The IUPAC name of 1,2,3,4-tetraphenoxyperylene (CID 87546464) is 1,2,3,4-tetraphenoxyperylene.
What is the SMILES notation for 1,2,3,4-tetraphenoxyperylene?
The canonical SMILES for 1,2,3,4-tetraphenoxyperylene is c1ccc(Oc2c(Oc3ccccc3)c3c(Oc4ccccc4)ccc4c5cccc6cccc(c(c2Oc2ccccc2)c34)c65)cc1.
What is the InChIKey of 1,2,3,4-tetraphenoxyperylene?
The InChIKey is JTVDBNVXQKUYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O4/c1-5-17-30(18-6-1)45-37-28-27-35-34-25-13-15-29-16-14-26-36(38(29)34)40-39(35)41(37)43(47-32-21-9-3-10-22-32)44(48-33-23-11-4-12-24-33)42(40)46-31-19-7-2-8-20-31/h1-28H.
What are the key properties of 1,2,3,4-tetraphenoxyperylene?
1,2,3,4-tetraphenoxyperylene has a molecular weight of 620.70 g/mol, XLogP of 12.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetraphenoxyperylene is sourced from PubChem (CID 87546464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).