1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene

C105H91BrO14 — CID 101351708

IUPAC1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
SMILESCOc1ccc(-c2cc(COc3cc(COc4cc(CBr)cc(OCc5cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)c5)c4)cc(OCc4cc(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c4)c3)cc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C105H91BrO14/c1-107-92-25-9-76(10-26-92)84-41-70(42-85(55-84)77-11-27-93(108-2)28-12-77)63-115-102-51-74(52-103(60-102)116-64-71-43-86(78-13-29-94(109-3)30-14-78)56-87(44-71)79-15-31-95(110-4)32-16-79)67-119-100-49-69(62-106)50-101(59-100)120-68-75-53-104(117-65-72-45-88(80-17-33-96(111-5)34-18-80)57-89(46-72)81-19-35-97(112-6)36-20-81)61-105(54-75)118-66-73-47-90(82-21-37-98(113-7)38-22-82)58-91(48-73)83-23-39-99(114-8)40-24-83/h9-61H,62-68H2,1-8H3
InChIKeyNYPKMRPGCADAAQ-UHFFFAOYSA-N
MW1656.77 g/mol
LogP25.46
Rot. Bonds35

About 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene

1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene (PubChem CID 101351708) has the molecular formula C105H91BrO14 and a molecular weight of 1656.77 g/mol. Its IUPAC name is 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene.

Molecular Properties

Compound Name1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
PubChem CID101351708
Molecular FormulaC105H91BrO14
Molecular Weight1656.77 g/mol
Exact Mass1654.56
IUPAC Name1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
SMILESCOc1ccc(-c2cc(COc3cc(COc4cc(CBr)cc(OCc5cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)c5)c4)cc(OCc4cc(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c4)c3)cc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C105H91BrO14/c1-107-92-25-9-76(10-26-92)84-41-70(42-85(55-84)77-11-27-93(108-2)28-12-77)63-115-102-51-74(52-103(60-102)116-64-71-43-86(78-13-29-94(109-3)30-14-78)56-87(44-71)79-15-31-95(110-4)32-16-79)67-119-100-49-69(62-106)50-101(59-100)120-68-75-53-104(117-65-72-45-88(80-17-33-96(111-5)34-18-80)57-89(46-72)81-19-35-97(112-6)36-20-81)61-105(54-75)118-66-73-47-90(82-21-37-98(113-7)38-22-82)58-91(48-73)83-23-39-99(114-8)40-24-83/h9-61H,62-68H2,1-8H3
InChIKeyNYPKMRPGCADAAQ-UHFFFAOYSA-N
XLogP25.46
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.77
LogP ≤ 525.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene?
The IUPAC name of 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene (CID 101351708) is 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene.
What is the SMILES notation for 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene?
The canonical SMILES for 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene is COc1ccc(-c2cc(COc3cc(COc4cc(CBr)cc(OCc5cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)cc(OCc6cc(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c6)c5)c4)cc(OCc4cc(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c4)c3)cc(-c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene?
The InChIKey is NYPKMRPGCADAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H91BrO14/c1-107-92-25-9-76(10-26-92)84-41-70(42-85(55-84)77-11-27-93(108-2)28-12-77)63-115-102-51-74(52-103(60-102)116-64-71-43-86(78-13-29-94(109-3)30-14-78)56-87(44-71)79-15-31-95(110-4)32-16-79)67-119-100-49-69(62-106)50-101(59-100)120-68-75-53-104(117-65-72-45-88(80-17-33-96(111-5)34-18-80)57-89(46-72)81-19-35-97(112-6)36-20-81)61-105(54-75)118-66-73-47-90(82-21-37-98(113-7)38-22-82)58-91(48-73)83-23-39-99(114-8)40-24-83/h9-61H,62-68H2,1-8H3.
What are the key properties of 1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene?
1,3-bis[[3,5-bis[[3,5-bis(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene has a molecular weight of 1656.77 g/mol, XLogP of 25.46, 35 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(4-methoxyphenyl)phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene is sourced from PubChem (CID 101351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).