2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide

C50H36BrN3S — CID 166637881

IUPAC2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide
SMILES[Br-].c1ccc(-c2c(-c3ccccc3)[n+](Cc3ccc4ccccc4c3)c(-c3ccc(-c4nc5ccccc5s4)cc3)n2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H36N3S.BrH/c1-3-15-39(16-4-1)47-48(40-17-5-2-6-18-40)53(34-36-24-26-38-14-8-10-20-44(38)32-36)50(52(47)33-35-23-25-37-13-7-9-19-43(37)31-35)42-29-27-41(28-30-42)49-51-45-21-11-12-22-46(45)54-49;/h1-32H,33-34H2;1H/q+1;/p-1
InChIKeyDHOOAYMKYAQOFR-UHFFFAOYSA-M
MW790.83 g/mol
LogP9.46
Rot. Bonds8

About 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide

2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide (PubChem CID 166637881) has the molecular formula C50H36BrN3S and a molecular weight of 790.83 g/mol. Its IUPAC name is 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide.

Molecular Properties

Compound Name2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide
PubChem CID166637881
Molecular FormulaC50H36BrN3S
Molecular Weight790.83 g/mol
Exact Mass789.18
IUPAC Name2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide
SMILES[Br-].c1ccc(-c2c(-c3ccccc3)[n+](Cc3ccc4ccccc4c3)c(-c3ccc(-c4nc5ccccc5s4)cc3)n2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H36N3S.BrH/c1-3-15-39(16-4-1)47-48(40-17-5-2-6-18-40)53(34-36-24-26-38-14-8-10-20-44(38)32-36)50(52(47)33-35-23-25-37-13-7-9-19-43(37)31-35)42-29-27-41(28-30-42)49-51-45-21-11-12-22-46(45)54-49;/h1-32H,33-34H2;1H/q+1;/p-1
InChIKeyDHOOAYMKYAQOFR-UHFFFAOYSA-M
XLogP9.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide?
The IUPAC name of 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide (CID 166637881) is 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide.
What is the SMILES notation for 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide?
The canonical SMILES for 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide is [Br-].c1ccc(-c2c(-c3ccccc3)[n+](Cc3ccc4ccccc4c3)c(-c3ccc(-c4nc5ccccc5s4)cc3)n2Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide?
The InChIKey is DHOOAYMKYAQOFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H36N3S.BrH/c1-3-15-39(16-4-1)47-48(40-17-5-2-6-18-40)53(34-36-24-26-38-14-8-10-20-44(38)32-36)50(52(47)33-35-23-25-37-13-7-9-19-43(37)31-35)42-29-27-41(28-30-42)49-51-45-21-11-12-22-46(45)54-49;/h1-32H,33-34H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide?
2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide has a molecular weight of 790.83 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-bis(naphthalen-2-ylmethyl)-4,5-diphenylimidazol-1-ium-2-yl]phenyl]-1,3-benzothiazole bromide is sourced from PubChem (CID 166637881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).