5,6,7,14-tetrabromopyranthrene-8,16-dione

C30H10Br4O2 — CID 102240172

IUPAC5,6,7,14-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2c(Br)c3c(Br)c(Br)c4c(=O)c5ccccc5c5cc6c(Br)cc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-18-10-17-21-20-16(18)9-15-11-5-1-3-7-13(11)30(36)25-19(15)23(20)24(27(33)28(25)34)26(32)22(21)12-6-2-4-8-14(12)29(17)35/h1-10H
InChIKeyVPWHFSVZVBRVQP-UHFFFAOYSA-N
MW722.02 g/mol
LogP9.84
Rot. Bonds

About 5,6,7,14-tetrabromopyranthrene-8,16-dione

5,6,7,14-tetrabromopyranthrene-8,16-dione (PubChem CID 102240172) has the molecular formula C30H10Br4O2 and a molecular weight of 722.02 g/mol. Its IUPAC name is 5,6,7,14-tetrabromopyranthrene-8,16-dione.

Molecular Properties

Compound Name5,6,7,14-tetrabromopyranthrene-8,16-dione
PubChem CID102240172
Molecular FormulaC30H10Br4O2
Molecular Weight722.02 g/mol
Exact Mass717.74
IUPAC Name5,6,7,14-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2c(Br)c3c(Br)c(Br)c4c(=O)c5ccccc5c5cc6c(Br)cc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-18-10-17-21-20-16(18)9-15-11-5-1-3-7-13(11)30(36)25-19(15)23(20)24(27(33)28(25)34)26(32)22(21)12-6-2-4-8-14(12)29(17)35/h1-10H
InChIKeyVPWHFSVZVBRVQP-UHFFFAOYSA-N
XLogP9.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6,7,14-tetrabromopyranthrene-8,16-dione?
The IUPAC name of 5,6,7,14-tetrabromopyranthrene-8,16-dione (CID 102240172) is 5,6,7,14-tetrabromopyranthrene-8,16-dione.
What is the SMILES notation for 5,6,7,14-tetrabromopyranthrene-8,16-dione?
The canonical SMILES for 5,6,7,14-tetrabromopyranthrene-8,16-dione is O=c1c2ccccc2c2c(Br)c3c(Br)c(Br)c4c(=O)c5ccccc5c5cc6c(Br)cc1c2c6c3c45.
What is the InChIKey of 5,6,7,14-tetrabromopyranthrene-8,16-dione?
The InChIKey is VPWHFSVZVBRVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10Br4O2/c31-18-10-17-21-20-16(18)9-15-11-5-1-3-7-13(11)30(36)25-19(15)23(20)24(27(33)28(25)34)26(32)22(21)12-6-2-4-8-14(12)29(17)35/h1-10H.
What are the key properties of 5,6,7,14-tetrabromopyranthrene-8,16-dione?
5,6,7,14-tetrabromopyranthrene-8,16-dione has a molecular weight of 722.02 g/mol, XLogP of 9.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,14-tetrabromopyranthrene-8,16-dione is sourced from PubChem (CID 102240172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).