1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene

C60H82 — CID 123744117

IUPAC1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1-c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C60H82/c1-6-9-12-14-16-18-19-21-23-26-29-57-46-60(56-44-40-54(41-45-56)52-36-32-50(33-37-52)28-24-11-8-3)58(49(5)27-25-22-20-17-15-13-10-7-2)47-59(57)55-42-38-53(39-43-55)51-34-30-48(4)31-35-51/h30-47,49H,6-29H2,1-5H3
InChIKeyKZDLPTOEAXQXHW-UHFFFAOYSA-N
MW803.32 g/mol
LogP19.49
Rot. Bonds29

About 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene

1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 123744117) has the molecular formula C60H82 and a molecular weight of 803.32 g/mol. Its IUPAC name is 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID123744117
Molecular FormulaC60H82
Molecular Weight803.32 g/mol
Exact Mass802.64
IUPAC Name1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1-c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C60H82/c1-6-9-12-14-16-18-19-21-23-26-29-57-46-60(56-44-40-54(41-45-56)52-36-32-50(33-37-52)28-24-11-8-3)58(49(5)27-25-22-20-17-15-13-10-7-2)47-59(57)55-42-38-53(39-43-55)51-34-30-48(4)31-35-51/h30-47,49H,6-29H2,1-5H3
InChIKeyKZDLPTOEAXQXHW-UHFFFAOYSA-N
XLogP19.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.32
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene
CID 118901957
1-methyl-4-octylbenzene
CID 11052746
2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine
CID 90192426
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503

Frequently Asked Questions

What is the IUPAC name of 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene (CID 123744117) is 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene is CCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1-c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is KZDLPTOEAXQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82/c1-6-9-12-14-16-18-19-21-23-26-29-57-46-60(56-44-40-54(41-45-56)52-36-32-50(33-37-52)28-24-11-8-3)58(49(5)27-25-22-20-17-15-13-10-7-2)47-59(57)55-42-38-53(39-43-55)51-34-30-48(4)31-35-51/h30-47,49H,6-29H2,1-5H3.
What are the key properties of 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene?
1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 803.32 g/mol, XLogP of 19.49, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 123744117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).