4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

C30H27BO2 — CID 140877116

IUPAC4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)28-18-17-25(23-14-9-10-16-26(23)28)27-19-20-11-5-6-12-21(20)22-13-7-8-15-24(22)27/h5-19H,1-4H3
InChIKeyGKYJGOXCQKZOOP-UHFFFAOYSA-N
MW430.36 g/mol
LogP7.11
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 140877116) has the molecular formula C30H27BO2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID140877116
Molecular FormulaC30H27BO2
Molecular Weight430.36 g/mol
Exact Mass430.21
IUPAC Name4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)28-18-17-25(23-14-9-10-16-26(23)28)27-19-20-11-5-6-12-21(20)22-13-7-8-15-24(22)27/h5-19H,1-4H3
InChIKeyGKYJGOXCQKZOOP-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 57.11
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_3', 'substructure': 'N/A'}

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Related Compounds

2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 149264672
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153474188
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline
CID 148867825
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene
CID 158757884
4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 158213303
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802712

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (CID 140877116) is 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is GKYJGOXCQKZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)28-18-17-25(23-14-9-10-16-26(23)28)27-19-20-11-5-6-12-21(20)22-13-7-8-15-24(22)27/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 430.36 g/mol, XLogP of 7.11, 2 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-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 140877116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).