1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine

C52H42Br6 — CID 160800282

IUPAC1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine
SMILESBrBr.C.C.C.C.[2H]c1c([2H])c2c([2H])c([2H])c3c(Br)c([2H])c([2H])c4c([2H])c([2H])c(c1Br)c2c43.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(Br)c4c([2H])c([2H])c(c1Br)c2c34.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/2C16H8Br2.C16H10.4CH4.Br2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;;;;1-2/h2*1-8H;1-10H;4*1H4;/i2*1D,2D,3D,4D,5D,6D,7D,8D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;;;;
InChIKeySCZGFXCLFLKQQC-FQQNHIQMSA-N
MW1172.49 g/mol
LogP21.04
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine

1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine (PubChem CID 160800282) has the molecular formula C52H42Br6 and a molecular weight of 1172.49 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine
PubChem CID160800282
Molecular FormulaC52H42Br6
Molecular Weight1172.49 g/mol
Exact Mass1166.00
IUPAC Name1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine
SMILESBrBr.C.C.C.C.[2H]c1c([2H])c2c([2H])c([2H])c3c(Br)c([2H])c([2H])c4c([2H])c([2H])c(c1Br)c2c43.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(Br)c4c([2H])c([2H])c(c1Br)c2c34.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/2C16H8Br2.C16H10.4CH4.Br2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;;;;1-2/h2*1-8H;1-10H;4*1H4;/i2*1D,2D,3D,4D,5D,6D,7D,8D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;;;;
InChIKeySCZGFXCLFLKQQC-FQQNHIQMSA-N
XLogP21.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.49
LogP ≤ 521.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine with MolForge

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Related Compounds

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1,2,4,5,7,8,10,11,13,14,15,22-dodecadeuteriohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 12073192
trimethyl-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)oxysilane
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1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene
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1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene
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1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019858
[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid
CID 156890422
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6-tetradeuterio-4-[2,4,6-trideuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019681
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene
CID 166019659
1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran
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1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170668010

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine (CID 160800282) is 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine is BrBr.C.C.C.C.[2H]c1c([2H])c2c([2H])c([2H])c3c(Br)c([2H])c([2H])c4c([2H])c([2H])c(c1Br)c2c43.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(Br)c4c([2H])c([2H])c(c1Br)c2c34.[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine?
The InChIKey is SCZGFXCLFLKQQC-FQQNHIQMSA-N. The full InChI is InChI=1S/2C16H8Br2.C16H10.4CH4.Br2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;;;;1-2/h2*1-8H;1-10H;4*1H4;/i2*1D,2D,3D,4D,5D,6D,7D,8D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;;;;.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine?
1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine has a molecular weight of 1172.49 g/mol, XLogP of 21.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine is sourced from PubChem (CID 160800282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).