2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene

C50H41Br3O4 — CID 10191426

IUPAC2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
SMILESCOCc1cccc(-c2c3ccc(Br)cc3c(-c3cccc(COC)c3)c3c(-c4ccc(Br)c(COC)c4)c4ccc(Br)cc4c(-c4cccc(COC)c4)c23)c1
InChIInChI=1S/C50H41Br3O4/c1-54-26-30-8-5-11-33(20-30)45-40-17-15-38(51)24-42(40)48(35-13-7-10-32(22-35)28-56-3)50-46(36-14-19-44(53)37(23-36)29-57-4)41-18-16-39(52)25-43(41)47(49(45)50)34-12-6-9-31(21-34)27-55-2/h5-25H,26-29H2,1-4H3
InChIKeyZZFYCPNHDLXCSG-UHFFFAOYSA-N
MW945.59 g/mol
LogP14.69
Rot. Bonds12

About 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene

2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene (PubChem CID 10191426) has the molecular formula C50H41Br3O4 and a molecular weight of 945.59 g/mol. Its IUPAC name is 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene.

Molecular Properties

Compound Name2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
PubChem CID10191426
Molecular FormulaC50H41Br3O4
Molecular Weight945.59 g/mol
Exact Mass942.06
IUPAC Name2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
SMILESCOCc1cccc(-c2c3ccc(Br)cc3c(-c3cccc(COC)c3)c3c(-c4ccc(Br)c(COC)c4)c4ccc(Br)cc4c(-c4cccc(COC)c4)c23)c1
InChIInChI=1S/C50H41Br3O4/c1-54-26-30-8-5-11-33(20-30)45-40-17-15-38(51)24-42(40)48(35-13-7-10-32(22-35)28-56-3)50-46(36-14-19-44(53)37(23-36)29-57-4)41-18-16-39(52)25-43(41)47(49(45)50)34-12-6-9-31(21-34)27-55-2/h5-25H,26-29H2,1-4H3
InChIKeyZZFYCPNHDLXCSG-UHFFFAOYSA-N
XLogP14.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.59
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene?
The IUPAC name of 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene (CID 10191426) is 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene.
What is the SMILES notation for 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene?
The canonical SMILES for 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene is COCc1cccc(-c2c3ccc(Br)cc3c(-c3cccc(COC)c3)c3c(-c4ccc(Br)c(COC)c4)c4ccc(Br)cc4c(-c4cccc(COC)c4)c23)c1.
What is the InChIKey of 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene?
The InChIKey is ZZFYCPNHDLXCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41Br3O4/c1-54-26-30-8-5-11-33(20-30)45-40-17-15-38(51)24-42(40)48(35-13-7-10-32(22-35)28-56-3)50-46(36-14-19-44(53)37(23-36)29-57-4)41-18-16-39(52)25-43(41)47(49(45)50)34-12-6-9-31(21-34)27-55-2/h5-25H,26-29H2,1-4H3.
What are the key properties of 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene?
2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene has a molecular weight of 945.59 g/mol, XLogP of 14.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene is sourced from PubChem (CID 10191426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).