[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane

C58H53B — CID 143759683

IUPAC[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane
SMILESCCCC1=C(c2cccc(-c3ccc(B(c4ccc(/C(C)=C/C=C(\C)c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c2C)CCC=C1
InChIInChI=1S/C58H53B/c1-5-15-51-20-12-13-21-58(51)57-23-14-22-56(44(57)4)52-34-40-55(41-35-52)59(53-36-30-46(31-37-53)43(3)25-24-42(2)45-16-8-6-9-17-45)54-38-32-50(33-39-54)49-28-26-48(27-29-49)47-18-10-7-11-19-47/h6-12,14,16-20,22-41H,5,13,15,21H2,1-4H3/b42-24+,43-25+
InChIKeyZKFLQWNKGGZYCP-FFVIWPAXSA-N
MW760.87 g/mol
LogP13.92
Rot. Bonds12

About [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane

[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane (PubChem CID 143759683) has the molecular formula C58H53B and a molecular weight of 760.87 g/mol. Its IUPAC name is [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane.

Molecular Properties

Compound Name[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane
PubChem CID143759683
Molecular FormulaC58H53B
Molecular Weight760.87 g/mol
Exact Mass760.42
IUPAC Name[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane
SMILESCCCC1=C(c2cccc(-c3ccc(B(c4ccc(/C(C)=C/C=C(\C)c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c2C)CCC=C1
InChIInChI=1S/C58H53B/c1-5-15-51-20-12-13-21-58(51)57-23-14-22-56(44(57)4)52-34-40-55(41-35-52)59(53-36-30-46(31-37-53)43(3)25-24-42(2)45-16-8-6-9-17-45)54-38-32-50(33-39-54)49-28-26-48(27-29-49)47-18-10-7-11-19-47/h6-12,14,16-20,22-41H,5,13,15,21H2,1-4H3/b42-24+,43-25+
InChIKeyZKFLQWNKGGZYCP-FFVIWPAXSA-N
XLogP13.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane with MolForge

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Related Compounds

2-butan-2-yl-9,9-dimethylfluorene;1-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-2-methyl-3-(4-methylphenyl)benzene;1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene;propane
CID 143759679
ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
CID 143424051
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline
CID 143759700
bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
1-ethyl-2-[2-methyl-3-(4-propylphenyl)phenyl]cyclohepta-1,3-diene
CID 156827286
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
CID 134256907
5-ethylhepta-2,4-dien-2-ylbenzene
CID 91182032
N-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]phenyl]-3-phenyl-N-(4-phenylphenyl)-4-[4-(4-phenylphenyl)phenyl]aniline
CID 129130507
(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
CID 82092013

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane?
The IUPAC name of [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane (CID 143759683) is [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane.
What is the SMILES notation for [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane?
The canonical SMILES for [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane is CCCC1=C(c2cccc(-c3ccc(B(c4ccc(/C(C)=C/C=C(\C)c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)c2C)CCC=C1.
What is the InChIKey of [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane?
The InChIKey is ZKFLQWNKGGZYCP-FFVIWPAXSA-N. The full InChI is InChI=1S/C58H53B/c1-5-15-51-20-12-13-21-58(51)57-23-14-22-56(44(57)4)52-34-40-55(41-35-52)59(53-36-30-46(31-37-53)43(3)25-24-42(2)45-16-8-6-9-17-45)54-38-32-50(33-39-54)49-28-26-48(27-29-49)47-18-10-7-11-19-47/h6-12,14,16-20,22-41H,5,13,15,21H2,1-4H3/b42-24+,43-25+.
What are the key properties of [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane?
[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane has a molecular weight of 760.87 g/mol, XLogP of 13.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane is sourced from PubChem (CID 143759683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).