2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole

C51H36N18 — CID 155469359

IUPAC2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole
SMILESc1c[nH]c(-c2cc(-c3cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)c3)cc(-c3ncc[nH]3)c2-c2ncc[nH]2)n1
InChIInChI=1S/C51H36N18/c1-2-53-43(52-1)34-22-31(23-35(44-54-3-4-55-44)40(34)49-64-13-14-65-49)28-19-29(32-24-36(45-56-5-6-57-45)41(50-66-15-16-67-50)37(25-32)46-58-7-8-59-46)21-30(20-28)33-26-38(47-60-9-10-61-47)42(51-68-17-18-69-51)39(27-33)48-62-11-12-63-48/h1-27H,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyKJGIFDKZXSBVJD-UHFFFAOYSA-N
MW900.98 g/mol
LogP10.20
Rot. Bonds12

About 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole

2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole (PubChem CID 155469359) has the molecular formula C51H36N18 and a molecular weight of 900.98 g/mol. Its IUPAC name is 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole
PubChem CID155469359
Molecular FormulaC51H36N18
Molecular Weight900.98 g/mol
Exact Mass900.34
IUPAC Name2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole
SMILESc1c[nH]c(-c2cc(-c3cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)c3)cc(-c3ncc[nH]3)c2-c2ncc[nH]2)n1
InChIInChI=1S/C51H36N18/c1-2-53-43(52-1)34-22-31(23-35(44-54-3-4-55-44)40(34)49-64-13-14-65-49)28-19-29(32-24-36(45-56-5-6-57-45)41(50-66-15-16-67-50)37(25-32)46-58-7-8-59-46)21-30(20-28)33-26-38(47-60-9-10-61-47)42(51-68-17-18-69-51)39(27-33)48-62-11-12-63-48/h1-27H,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyKJGIFDKZXSBVJD-UHFFFAOYSA-N
XLogP10.20
TPSA258.12 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 510.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole?
The IUPAC name of 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole (CID 155469359) is 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole.
What is the SMILES notation for 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole?
The canonical SMILES for 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole is c1c[nH]c(-c2cc(-c3cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)cc(-c4cc(-c5ncc[nH]5)c(-c5ncc[nH]5)c(-c5ncc[nH]5)c4)c3)cc(-c3ncc[nH]3)c2-c2ncc[nH]2)n1.
What is the InChIKey of 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole?
The InChIKey is KJGIFDKZXSBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N18/c1-2-53-43(52-1)34-22-31(23-35(44-54-3-4-55-44)40(34)49-64-13-14-65-49)28-19-29(32-24-36(45-56-5-6-57-45)41(50-66-15-16-67-50)37(25-32)46-58-7-8-59-46)21-30(20-28)33-26-38(47-60-9-10-61-47)42(51-68-17-18-69-51)39(27-33)48-62-11-12-63-48/h1-27H,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole?
2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole has a molecular weight of 900.98 g/mol, XLogP of 10.20, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[3,4,5-tris(1H-imidazol-2-yl)phenyl]phenyl]-2,6-bis(1H-imidazol-2-yl)phenyl]-1H-imidazole is sourced from PubChem (CID 155469359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).