1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene

C47H48 — CID 59546699

IUPAC1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
SMILESCCCCCCCc1cc(-c2cccc(-c3cc(C)cc(C)c3)c2)ccc1-c1ccc(-c2cccc(-c3cc(C)cc(C)c3)c2)cc1
InChIInChI=1S/C47H48/c1-6-7-8-9-10-13-44-32-43(40-15-12-17-42(31-40)46-28-35(4)25-36(5)29-46)22-23-47(44)38-20-18-37(19-21-38)39-14-11-16-41(30-39)45-26-33(2)24-34(3)27-45/h11-12,14-32H,6-10,13H2,1-5H3
InChIKeyAGZPTAPKIAIEHP-UHFFFAOYSA-N
MW612.90 g/mol
LogP13.77
Rot. Bonds11

About 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene

1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene (PubChem CID 59546699) has the molecular formula C47H48 and a molecular weight of 612.90 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
PubChem CID59546699
Molecular FormulaC47H48
Molecular Weight612.90 g/mol
Exact Mass612.38
IUPAC Name1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
SMILESCCCCCCCc1cc(-c2cccc(-c3cc(C)cc(C)c3)c2)ccc1-c1ccc(-c2cccc(-c3cc(C)cc(C)c3)c2)cc1
InChIInChI=1S/C47H48/c1-6-7-8-9-10-13-44-32-43(40-15-12-17-42(31-40)46-28-35(4)25-36(5)29-46)22-23-47(44)38-20-18-37(19-21-38)39-14-11-16-41(30-39)45-26-33(2)24-34(3)27-45/h11-12,14-32H,6-10,13H2,1-5H3
InChIKeyAGZPTAPKIAIEHP-UHFFFAOYSA-N
XLogP13.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 513.77
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-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
CID 161236469
1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene
CID 121461293
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
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
4-[2-hexyl-4-[2,4,5-tris(3-hexyl-4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 89402899
1-methyl-3,5-bis[3-(4-methylphenyl)phenyl]benzene
CID 59552733
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene (CID 59546699) is 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene is CCCCCCCc1cc(-c2cccc(-c3cc(C)cc(C)c3)c2)ccc1-c1ccc(-c2cccc(-c3cc(C)cc(C)c3)c2)cc1.
What is the InChIKey of 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene?
The InChIKey is AGZPTAPKIAIEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48/c1-6-7-8-9-10-13-44-32-43(40-15-12-17-42(31-40)46-28-35(4)25-36(5)29-46)22-23-47(44)38-20-18-37(19-21-38)39-14-11-16-41(30-39)45-26-33(2)24-34(3)27-45/h11-12,14-32H,6-10,13H2,1-5H3.
What are the key properties of 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene?
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene has a molecular weight of 612.90 g/mol, XLogP of 13.77, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene is sourced from PubChem (CID 59546699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).