2,11,12,13-tetrabromopyranthrene-8,16-dione

C30H10Br4O2 — CID 102240150

IUPAC2,11,12,13-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2cc(Br)ccc2c2cc3ccc4c(=O)c5ccc(Br)c(Br)c5c5c(Br)c6ccc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-12-2-4-13-18-9-11-1-3-16-24-21(11)23-14(5-6-15(22(18)23)30(36)19(13)10-12)27(33)26(24)25-17(29(16)35)7-8-20(32)28(25)34/h1-10H
InChIKeyGFLCIWQRYZFTTI-UHFFFAOYSA-N
MW722.02 g/mol
LogP9.84
Rot. Bonds

About 2,11,12,13-tetrabromopyranthrene-8,16-dione

2,11,12,13-tetrabromopyranthrene-8,16-dione (PubChem CID 102240150) has the molecular formula C30H10Br4O2 and a molecular weight of 722.02 g/mol. Its IUPAC name is 2,11,12,13-tetrabromopyranthrene-8,16-dione.

Molecular Properties

Compound Name2,11,12,13-tetrabromopyranthrene-8,16-dione
PubChem CID102240150
Molecular FormulaC30H10Br4O2
Molecular Weight722.02 g/mol
Exact Mass717.74
IUPAC Name2,11,12,13-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2cc(Br)ccc2c2cc3ccc4c(=O)c5ccc(Br)c(Br)c5c5c(Br)c6ccc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-12-2-4-13-18-9-11-1-3-16-24-21(11)23-14(5-6-15(22(18)23)30(36)19(13)10-12)27(33)26(24)25-17(29(16)35)7-8-20(32)28(25)34/h1-10H
InChIKeyGFLCIWQRYZFTTI-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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Related Compounds

1,2-dibromopyranthrene-8,16-dione
CID 3034675
3,5,6,7-tetrabromopyranthrene-8,16-dione
CID 102240167
1,2,3,14-tetrabromopyranthrene-8,16-dione
CID 102240137
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
1,2,7-tribromonaphthalene
CID 150191333
2,3,10,11-tetraethylpyranthrene-8,16-dione
CID 59758640
1,2-dibromopyranthrene
CID 20551485
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
1,2,6,8-tetrabromonaphthalene
CID 135202272
6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one
CID 130261221
3,6-dibromobenzo[b]triphenylene
CID 155269401
1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
CID 71362095

Frequently Asked Questions

What is the IUPAC name of 2,11,12,13-tetrabromopyranthrene-8,16-dione?
The IUPAC name of 2,11,12,13-tetrabromopyranthrene-8,16-dione (CID 102240150) is 2,11,12,13-tetrabromopyranthrene-8,16-dione.
What is the SMILES notation for 2,11,12,13-tetrabromopyranthrene-8,16-dione?
The canonical SMILES for 2,11,12,13-tetrabromopyranthrene-8,16-dione is O=c1c2cc(Br)ccc2c2cc3ccc4c(=O)c5ccc(Br)c(Br)c5c5c(Br)c6ccc1c2c6c3c45.
What is the InChIKey of 2,11,12,13-tetrabromopyranthrene-8,16-dione?
The InChIKey is GFLCIWQRYZFTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10Br4O2/c31-12-2-4-13-18-9-11-1-3-16-24-21(11)23-14(5-6-15(22(18)23)30(36)19(13)10-12)27(33)26(24)25-17(29(16)35)7-8-20(32)28(25)34/h1-10H.
What are the key properties of 2,11,12,13-tetrabromopyranthrene-8,16-dione?
2,11,12,13-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 2,11,12,13-tetrabromopyranthrene-8,16-dione is sourced from PubChem (CID 102240150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).