1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene

C96H90 — CID 161236469

IUPAC1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
SMILESCCCCCCc1cc(-c2ccc(C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2C)c(CCCCCC)cc1-c1ccc(C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc(C)c3)cc2)cc1C
InChIInChI=1S/C96H90/c1-7-9-11-15-29-87-65-94(92-60-58-90(64-70(92)6)96(84-55-47-80(48-56-84)86-32-22-24-68(4)62-86)82-51-43-78(44-52-82)76-39-35-74(36-40-76)72-27-19-14-20-28-72)88(30-16-12-10-8-2)66-93(87)91-59-57-89(63-69(91)5)95(83-53-45-79(46-54-83)85-31-21-23-67(3)61-85)81-49-41-77(42-50-81)75-37-33-73(34-38-75)71-25-17-13-18-26-71/h13-14,17-28,31-66,95-96H,7-12,15-16,29-30H2,1-6H3
InChIKeyTWYMDVPWUWWPNV-UHFFFAOYSA-N
MW1243.78 g/mol
LogP26.86
Rot. Bonds24

About 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene

1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene (PubChem CID 161236469) has the molecular formula C96H90 and a molecular weight of 1243.78 g/mol. Its IUPAC name is 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene.

Molecular Properties

Compound Name1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
PubChem CID161236469
Molecular FormulaC96H90
Molecular Weight1243.78 g/mol
Exact Mass1242.70
IUPAC Name1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
SMILESCCCCCCc1cc(-c2ccc(C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2C)c(CCCCCC)cc1-c1ccc(C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc(C)c3)cc2)cc1C
InChIInChI=1S/C96H90/c1-7-9-11-15-29-87-65-94(92-60-58-90(64-70(92)6)96(84-55-47-80(48-56-84)86-32-22-24-68(4)62-86)82-51-43-78(44-52-82)76-39-35-74(36-40-76)72-27-19-14-20-28-72)88(30-16-12-10-8-2)66-93(87)91-59-57-89(63-69(91)5)95(83-53-45-79(46-54-83)85-31-21-23-67(3)61-85)81-49-41-77(42-50-81)75-37-33-73(34-38-75)71-25-17-13-18-26-71/h13-14,17-28,31-66,95-96H,7-12,15-16,29-30H2,1-6H3
InChIKeyTWYMDVPWUWWPNV-UHFFFAOYSA-N
XLogP26.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.78
LogP ≤ 526.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene?
The IUPAC name of 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene (CID 161236469) is 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene.
What is the SMILES notation for 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene?
The canonical SMILES for 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene is CCCCCCc1cc(-c2ccc(C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2C)c(CCCCCC)cc1-c1ccc(C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc(C)c3)cc2)cc1C.
What is the InChIKey of 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene?
The InChIKey is TWYMDVPWUWWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H90/c1-7-9-11-15-29-87-65-94(92-60-58-90(64-70(92)6)96(84-55-47-80(48-56-84)86-32-22-24-68(4)62-86)82-51-43-78(44-52-82)76-39-35-74(36-40-76)72-27-19-14-20-28-72)88(30-16-12-10-8-2)66-93(87)91-59-57-89(63-69(91)5)95(83-53-45-79(46-54-83)85-31-21-23-67(3)61-85)81-49-41-77(42-50-81)75-37-33-73(34-38-75)71-25-17-13-18-26-71/h13-14,17-28,31-66,95-96H,7-12,15-16,29-30H2,1-6H3.
What are the key properties of 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene?
1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene has a molecular weight of 1243.78 g/mol, XLogP of 26.86, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene is sourced from PubChem (CID 161236469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).