1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene

C50H53BrO3 — CID 102386596

IUPAC1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
SMILESBrCCCCCCOc1ccc(-c2ccc(CCCCCCc3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C50H53BrO3/c51-33-13-3-4-14-34-52-48-31-29-45(30-32-48)44-25-21-40(22-26-44)15-7-1-2-8-16-41-23-27-46(28-24-41)47-35-49(53-38-42-17-9-5-10-18-42)37-50(36-47)54-39-43-19-11-6-12-20-43/h5-6,9-12,17-32,35-37H,1-4,7-8,13-16,33-34,38-39H2
InChIKeyNFXLNCHAAJWTBO-UHFFFAOYSA-N
MW781.88 g/mol
LogP13.86
Rot. Bonds22

About 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene

1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene (PubChem CID 102386596) has the molecular formula C50H53BrO3 and a molecular weight of 781.88 g/mol. Its IUPAC name is 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene.

Molecular Properties

Compound Name1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
PubChem CID102386596
Molecular FormulaC50H53BrO3
Molecular Weight781.88 g/mol
Exact Mass780.32
IUPAC Name1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
SMILESBrCCCCCCOc1ccc(-c2ccc(CCCCCCc3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C50H53BrO3/c51-33-13-3-4-14-34-52-48-31-29-45(30-32-48)44-25-21-40(22-26-44)15-7-1-2-8-16-41-23-27-46(28-24-41)47-35-49(53-38-42-17-9-5-10-18-42)37-50(36-47)54-39-43-19-11-6-12-20-43/h5-6,9-12,17-32,35-37H,1-4,7-8,13-16,33-34,38-39H2
InChIKeyNFXLNCHAAJWTBO-UHFFFAOYSA-N
XLogP13.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449
1-(bromomethyl)-4-(5-phenoxypentyl)benzene
CID 14576783
4-(8-bromooctoxy)butylbenzene
CID 67807190
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene?
The IUPAC name of 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene (CID 102386596) is 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene.
What is the SMILES notation for 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene?
The canonical SMILES for 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene is BrCCCCCCOc1ccc(-c2ccc(CCCCCCc3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene?
The InChIKey is NFXLNCHAAJWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53BrO3/c51-33-13-3-4-14-34-52-48-31-29-45(30-32-48)44-25-21-40(22-26-44)15-7-1-2-8-16-41-23-27-46(28-24-41)47-35-49(53-38-42-17-9-5-10-18-42)37-50(36-47)54-39-43-19-11-6-12-20-43/h5-6,9-12,17-32,35-37H,1-4,7-8,13-16,33-34,38-39H2.
What are the key properties of 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene?
1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene has a molecular weight of 781.88 g/mol, XLogP of 13.86, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene is sourced from PubChem (CID 102386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).