1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene

C72H95BrClI — CID 10796404

IUPAC1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
SMILESCCCCCCc1cc(-c2cccc(-c3cc(CCCCCC)c(-c4cccc(-c5cc(CCCCCC)c(-c6cc(Cl)cc(Br)c6)cc5CCCCCC)c4)cc3CCCCCC)c2)c(CCCCCC)cc1I
InChIInChI=1S/C72H95BrClI/c1-7-13-19-25-33-58-48-68(56-41-32-42-57(44-56)70-51-63(38-30-24-18-12-6)72(75)52-62(70)37-29-23-17-11-5)59(34-26-20-14-8-2)47-67(58)54-39-31-40-55(43-54)69-49-61(36-28-22-16-10-4)71(50-60(69)35-27-21-15-9-3)64-45-65(73)53-66(74)46-64/h31-32,39-53H,7-30,33-38H2,1-6H3
InChIKeyOJNVEAABHUATAP-UHFFFAOYSA-N
MW1202.81 g/mol
LogP24.78
Rot. Bonds35

About 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene

1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene (PubChem CID 10796404) has the molecular formula C72H95BrClI and a molecular weight of 1202.81 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
PubChem CID10796404
Molecular FormulaC72H95BrClI
Molecular Weight1202.81 g/mol
Exact Mass1200.54
IUPAC Name1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
SMILESCCCCCCc1cc(-c2cccc(-c3cc(CCCCCC)c(-c4cccc(-c5cc(CCCCCC)c(-c6cc(Cl)cc(Br)c6)cc5CCCCCC)c4)cc3CCCCCC)c2)c(CCCCCC)cc1I
InChIInChI=1S/C72H95BrClI/c1-7-13-19-25-33-58-48-68(56-41-32-42-57(44-56)70-51-63(38-30-24-18-12-6)72(75)52-62(70)37-29-23-17-11-5)59(34-26-20-14-8-2)47-67(58)54-39-31-40-55(43-54)69-49-61(36-28-22-16-10-4)71(50-60(69)35-27-21-15-9-3)64-45-65(73)53-66(74)46-64/h31-32,39-53H,7-30,33-38H2,1-6H3
InChIKeyOJNVEAABHUATAP-UHFFFAOYSA-N
XLogP24.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.81
LogP ≤ 524.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[3-[4-(3-bromophenyl)phenyl]phenyl]-2,5-dihexylphenyl]-5-chlorophenyl]phenyl]-trimethylsilane
CID 11803508
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
CID 163215048
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-ethoxy-2-iodo-5-(4-iodophenyl)-4-octylbenzene
CID 19787055
1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline
CID 159312368
1-bromo-3-chloro-5-(2,3-dimethylphenyl)benzene
CID 164892523
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
2,4-diiodo-5-pentadecylphenol
CID 11953468
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
2-bromo-3-hexyl-8-iodoquinoline
CID 163361941

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene (CID 10796404) is 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene is CCCCCCc1cc(-c2cccc(-c3cc(CCCCCC)c(-c4cccc(-c5cc(CCCCCC)c(-c6cc(Cl)cc(Br)c6)cc5CCCCCC)c4)cc3CCCCCC)c2)c(CCCCCC)cc1I.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene?
The InChIKey is OJNVEAABHUATAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H95BrClI/c1-7-13-19-25-33-58-48-68(56-41-32-42-57(44-56)70-51-63(38-30-24-18-12-6)72(75)52-62(70)37-29-23-17-11-5)59(34-26-20-14-8-2)47-67(58)54-39-31-40-55(43-54)69-49-61(36-28-22-16-10-4)71(50-60(69)35-27-21-15-9-3)64-45-65(73)53-66(74)46-64/h31-32,39-53H,7-30,33-38H2,1-6H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene?
1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene has a molecular weight of 1202.81 g/mol, XLogP of 24.78, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-4-[3-[4-[3-(2,5-dihexyl-4-iodophenyl)phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene is sourced from PubChem (CID 10796404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).