2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C35H34BBr3N4O2 — CID 157101141

IUPAC2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1ccnc(Br)n1.C.[2H]c1c([2H])c([2H])c2c(-c3ccnc(Br)n3)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(B3OC(C)(C)C(C)(C)O3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C16H19BO2.C14H9BrN2.C4H2Br2N2.CH4/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14;15-14-16-9-8-13(17-14)12-7-3-5-10-4-1-2-6-11(10)12;5-3-1-2-7-4(6)8-3;/h5-11H,1-4H3;1-9H;1-2H;1H4/i5D,6D,7D,8D,9D,10D,11D;1D,2D,3D,4D,5D,6D,7D;;
InChIKeyAFTVIDCZZOHPFS-ITFBFKSASA-N
MW807.29 g/mol
LogP9.84
Rot. Bonds2

About 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 157101141) has the molecular formula C35H34BBr3N4O2 and a molecular weight of 807.29 g/mol. Its IUPAC name is 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID157101141
Molecular FormulaC35H34BBr3N4O2
Molecular Weight807.29 g/mol
Exact Mass804.12
IUPAC Name2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1ccnc(Br)n1.C.[2H]c1c([2H])c([2H])c2c(-c3ccnc(Br)n3)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(B3OC(C)(C)C(C)(C)O3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C16H19BO2.C14H9BrN2.C4H2Br2N2.CH4/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14;15-14-16-9-8-13(17-14)12-7-3-5-10-4-1-2-6-11(10)12;5-3-1-2-7-4(6)8-3;/h5-11H,1-4H3;1-9H;1-2H;1H4/i5D,6D,7D,8D,9D,10D,11D;1D,2D,3D,4D,5D,6D,7D;;
InChIKeyAFTVIDCZZOHPFS-ITFBFKSASA-N
XLogP9.84
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.29
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane with MolForge

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Related Compounds

4-[4-[9,10-Diphenyl-6-[4-(2-phenylpyrimidin-4-yl)phenyl]anthracen-2-yl]phenyl]-2-phenylpyrimidine
CID 59721995
4-[4-[9,10-Diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine
CID 59722050
4-(9,10-Diphenyl-6-pyrimidin-4-ylanthracen-2-yl)pyrimidine
CID 59722147
2-[4-[9,10-Diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine
CID 59722148
4-[2-[4-[4-(2-Pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine
CID 71273255
4-(2-Methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
CID 90293334
4,6-Dimethyl-2-[4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]phenyl]pyrimidine
CID 117662429
2-[4-[10-[4-(4,5-Dimethylpyrimidin-2-yl)phenyl]anthracen-9-yl]phenyl]-4,6-dimethylpyrimidine
CID 117662465
2-[3-[3-(4-Methylpyrimidin-2-yl)phenyl]-5-naphthalen-2-ylphenyl]-4,6-diphenylpyrimidine
CID 117662501
4,5-Dimethyl-2-[4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]phenyl]pyrimidine
CID 117662505
2-[3-(11,12-Dihydrotriphenylen-2-yl)-5-[3-(4-methylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 117662592
2-[3-[3-(4-Methylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
CID 117662599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 157101141) is 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is Brc1ccnc(Br)n1.C.[2H]c1c([2H])c([2H])c2c(-c3ccnc(Br)n3)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(B3OC(C)(C)C(C)(C)O3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is AFTVIDCZZOHPFS-ITFBFKSASA-N. The full InChI is InChI=1S/C16H19BO2.C14H9BrN2.C4H2Br2N2.CH4/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14;15-14-16-9-8-13(17-14)12-7-3-5-10-4-1-2-6-11(10)12;5-3-1-2-7-4(6)8-3;/h5-11H,1-4H3;1-9H;1-2H;1H4/i5D,6D,7D,8D,9D,10D,11D;1D,2D,3D,4D,5D,6D,7D;;.
What are the key properties of 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 807.29 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyrimidine;2,4-dibromopyrimidine;2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 157101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).