bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone

C63H64Br4N14O5 — CID 88821713

IUPACbis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone
SMILESCN(C)Cc1ncc(CO)n1-c1cc(Br)ccc1-c1cnc(C(=O)c2ncc(-c3ccc(Br)cc3-n3c(CO)cnc3CN(C)C)cc2-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c(-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c1
InChIInChI=1S/C63H64Br4N14O5/c1-74(2)29-57-68-25-43(33-82)78(57)53-19-39(64)9-13-47(53)37-17-51(49-15-11-41(66)21-55(49)80-45(35-84)27-70-59(80)31-76(5)6)61(72-23-37)63(86)62-52(50-16-12-42(67)22-56(50)81-46(36-85)28-71-60(81)32-77(7)8)18-38(24-73-62)48-14-10-40(65)20-54(48)79-44(34-83)26-69-58(79)30-75(3)4/h9-28,82-85H,29-36H2,1-8H3
InChIKeyTYSWHBUASMKKKB-UHFFFAOYSA-N
MW1416.91 g/mol
LogP10.38
Rot. Bonds22

About bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone

bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone (PubChem CID 88821713) has the molecular formula C63H64Br4N14O5 and a molecular weight of 1416.91 g/mol. Its IUPAC name is bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone
PubChem CID88821713
Molecular FormulaC63H64Br4N14O5
Molecular Weight1416.91 g/mol
Exact Mass1412.19
IUPAC Namebis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone
SMILESCN(C)Cc1ncc(CO)n1-c1cc(Br)ccc1-c1cnc(C(=O)c2ncc(-c3ccc(Br)cc3-n3c(CO)cnc3CN(C)C)cc2-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c(-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c1
InChIInChI=1S/C63H64Br4N14O5/c1-74(2)29-57-68-25-43(33-82)78(57)53-19-39(64)9-13-47(53)37-17-51(49-15-11-41(66)21-55(49)80-45(35-84)27-70-59(80)31-76(5)6)61(72-23-37)63(86)62-52(50-16-12-42(67)22-56(50)81-46(36-85)28-71-60(81)32-77(7)8)18-38(24-73-62)48-14-10-40(65)20-54(48)79-44(34-83)26-69-58(79)30-75(3)4/h9-28,82-85H,29-36H2,1-8H3
InChIKeyTYSWHBUASMKKKB-UHFFFAOYSA-N
XLogP10.38
TPSA208.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.91
LogP ≤ 510.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone?
The IUPAC name of bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone (CID 88821713) is bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone is CN(C)Cc1ncc(CO)n1-c1cc(Br)ccc1-c1cnc(C(=O)c2ncc(-c3ccc(Br)cc3-n3c(CO)cnc3CN(C)C)cc2-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c(-c2ccc(Br)cc2-n2c(CO)cnc2CN(C)C)c1.
What is the InChIKey of bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone?
The InChIKey is TYSWHBUASMKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64Br4N14O5/c1-74(2)29-57-68-25-43(33-82)78(57)53-19-39(64)9-13-47(53)37-17-51(49-15-11-41(66)21-55(49)80-45(35-84)27-70-59(80)31-76(5)6)61(72-23-37)63(86)62-52(50-16-12-42(67)22-56(50)81-46(36-85)28-71-60(81)32-77(7)8)18-38(24-73-62)48-14-10-40(65)20-54(48)79-44(34-83)26-69-58(79)30-75(3)4/h9-28,82-85H,29-36H2,1-8H3.
What are the key properties of bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone?
bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone has a molecular weight of 1416.91 g/mol, XLogP of 10.38, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis[4-bromo-2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 88821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).