2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid

C72H60O6 — CID 102444686

IUPAC2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid
SMILESCCc1c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c1Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C72H60O6/c1-4-55-64(43-46-31-37-52(38-32-46)61-28-16-25-58(67(61)70(73)74)49-19-10-7-11-20-49)56(5-2)66(45-48-35-41-54(42-36-48)63-30-18-27-60(69(63)72(77)78)51-23-14-9-15-24-51)57(6-3)65(55)44-47-33-39-53(40-34-47)62-29-17-26-59(68(62)71(75)76)50-21-12-8-13-22-50/h7-42H,4-6,43-45H2,1-3H3,(H,73,74)(H,75,76)(H,77,78)
InChIKeyVTVUZRVJFWBUSA-UHFFFAOYSA-N
MW1021.27 g/mol
LogP17.24
Rot. Bonds18

About 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid

2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid (PubChem CID 102444686) has the molecular formula C72H60O6 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid
PubChem CID102444686
Molecular FormulaC72H60O6
Molecular Weight1021.27 g/mol
Exact Mass1020.44
IUPAC Name2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid
SMILESCCc1c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c1Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C72H60O6/c1-4-55-64(43-46-31-37-52(38-32-46)61-28-16-25-58(67(61)70(73)74)49-19-10-7-11-20-49)56(5-2)66(45-48-35-41-54(42-36-48)63-30-18-27-60(69(63)72(77)78)51-23-14-9-15-24-51)57(6-3)65(55)44-47-33-39-53(40-34-47)62-29-17-26-59(68(62)71(75)76)50-21-12-8-13-22-50/h7-42H,4-6,43-45H2,1-3H3,(H,73,74)(H,75,76)(H,77,78)
InChIKeyVTVUZRVJFWBUSA-UHFFFAOYSA-N
XLogP17.24
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 517.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid with MolForge

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Related Compounds

2-formyl-6-phenylbenzoic acid
CID 18003803
2-ethyl-3-phenylphenol;formaldehyde
CID 175490561
2,3-diethyl-1,4-diphenylbenzene
CID 59383229
1,2-diethyl-3-phenylbenzene;formamide
CID 90113659
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
2-benzyl-3-ethyl-1-methyl-4-phenylbenzene
CID 173399247
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
3-phenylphthalic acid;dihydrobromide
CID 67683459
2-benzoyl-6-phenylbenzoic acid
CID 174388121
2-(2,6-diphenylphenyl)acetic acid
CID 69422987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid?
The IUPAC name of 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid (CID 102444686) is 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid.
What is the SMILES notation for 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid?
The canonical SMILES for 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid is CCc1c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c(Cc2ccc(-c3cccc(-c4ccccc4)c3C(=O)O)cc2)c(CC)c1Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid?
The InChIKey is VTVUZRVJFWBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60O6/c1-4-55-64(43-46-31-37-52(38-32-46)61-28-16-25-58(67(61)70(73)74)49-19-10-7-11-20-49)56(5-2)66(45-48-35-41-54(42-36-48)63-30-18-27-60(69(63)72(77)78)51-23-14-9-15-24-51)57(6-3)65(55)44-47-33-39-53(40-34-47)62-29-17-26-59(68(62)71(75)76)50-21-12-8-13-22-50/h7-42H,4-6,43-45H2,1-3H3,(H,73,74)(H,75,76)(H,77,78).
What are the key properties of 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid?
2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid has a molecular weight of 1021.27 g/mol, XLogP of 17.24, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid is sourced from PubChem (CID 102444686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).