4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane

C46H37BO2 — CID 59523750

IUPAC4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)cccc23)OC1(C)C
InChIInChI=1S/C46H37BO2/c1-45(2)46(3,4)49-47(48-45)42-25-13-22-35-36(42)23-12-24-37(35)44-40-19-9-7-17-38(40)43(39-18-8-10-20-41(39)44)32-28-26-31(27-29-32)34-21-11-15-30-14-5-6-16-33(30)34/h5-29H,1-4H3
InChIKeyMZNXJLILXCIHOB-UHFFFAOYSA-N
MW632.61 g/mol
LogP11.60
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane (PubChem CID 59523750) has the molecular formula C46H37BO2 and a molecular weight of 632.61 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
PubChem CID59523750
Molecular FormulaC46H37BO2
Molecular Weight632.61 g/mol
Exact Mass632.29
IUPAC Name4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)cccc23)OC1(C)C
InChIInChI=1S/C46H37BO2/c1-45(2)46(3,4)49-47(48-45)42-25-13-22-35-36(42)23-12-24-37(35)44-40-19-9-7-17-38(40)43(39-18-8-10-20-41(39)44)32-28-26-31(27-29-32)34-21-11-15-30-14-5-6-16-33(30)34/h5-29H,1-4H3
InChIKeyMZNXJLILXCIHOB-UHFFFAOYSA-N
XLogP11.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
(10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 158492046
9-[4-(4-methylnaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene;methylsulfanylmethane
CID 145436459
9-naphthalen-1-yl-10-[7-[8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 172546641
4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 58836110
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
9-naphthalen-1-yl-10-[3-[3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]naphthalen-2-yl]phenyl]anthracene
CID 168786911
2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154712991
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
9-naphthalen-1-yl-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 142696935
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane (CID 59523750) is 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)cccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is MZNXJLILXCIHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BO2/c1-45(2)46(3,4)49-47(48-45)42-25-13-22-35-36(42)23-12-24-37(35)44-40-19-9-7-17-38(40)43(39-18-8-10-20-41(39)44)32-28-26-31(27-29-32)34-21-11-15-30-14-5-6-16-33(30)34/h5-29H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 632.61 g/mol, XLogP of 11.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 59523750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).