1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole

C101H90N2O12 — CID 101386591

About 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole

1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole (PubChem CID 101386591) has the molecular formula C101H90N2O12 and a molecular weight of 1523.83 g/mol. Its IUPAC name is 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole.

Molecular Properties

• Compound Name: 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole
• PubChem CID: 101386591
• Molecular Formula: C101H90N2O12
• Molecular Weight: 1523.83 g/mol
• Exact Mass: 1522.65
• IUPAC Name: 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole
• SMILES: C1=CN(Cc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)CN1Cc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
• InChI: InChI=1S/C101H90N2O12/c1-9-25-76(26-10-1)63-104-94-47-86(48-95(57-94)105-64-77-27-11-2-12-28-77)71-112-90-43-84(44-91(55-90)113-72-87-49-96(106-65-78-29-13-3-14-30-78)58-97(50-87)107-66-79-31-15-4-16-32-79)61-102-41-42-103(75-102)62-85-45-92(114-73-88-51-98(108-67-80-33-17-5-18-34-80)59-99(52-88)109-68-81-35-19-6-20-36-81)56-93(46-85)115-74-89-53-100(110-69-82-37-21-7-22-38-82)60-101(54-89)111-70-83-39-23-8-24-40-83/h1-60H,61-75H2
• InChIKey: BGUMRWGIJHTKAS-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 117.24 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.83
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole?

The IUPAC name of 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole (CID 101386591) is 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole.

What is the SMILES notation for 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole?

The canonical SMILES for 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole is C1=CN(Cc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)CN1Cc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.

What is the InChIKey of 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole?

The InChIKey is BGUMRWGIJHTKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H90N2O12/c1-9-25-76(26-10-1)63-104-94-47-86(48-95(57-94)105-64-77-27-11-2-12-28-77)71-112-90-43-84(44-91(55-90)113-72-87-49-96(106-65-78-29-13-3-14-30-78)58-97(50-87)107-66-79-31-15-4-16-32-79)61-102-41-42-103(75-102)62-85-45-92(114-73-88-51-98(108-67-80-33-17-5-18-34-80)59-99(52-88)109-68-81-35-19-6-20-36-81)56-93(46-85)115-74-89-53-100(110-69-82-37-21-7-22-38-82)60-101(54-89)111-70-83-39-23-8-24-40-83/h1-60H,61-75H2.

What are the key properties of 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole?

1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole has a molecular weight of 1523.83 g/mol, XLogP of 22.38, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]-2H-imidazole is sourced from PubChem (CID 101386591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).