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

C31H26BNO2 — CID 140963544

IUPAC2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)c2ccccc12
InChIInChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)29-25-16-10-8-14-22(25)28(23-15-9-11-17-26(23)29)24-18-19-27(33-5)21-13-7-6-12-20(21)24/h6-19H,1-4H3
InChIKeyWNKOMUIHBSDGJW-UHFFFAOYSA-N
MW455.37 g/mol
LogP7.66
Rot. Bonds2

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

2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140963544) has the molecular formula C31H26BNO2 and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140963544
Molecular FormulaC31H26BNO2
Molecular Weight455.37 g/mol
Exact Mass455.21
IUPAC Name2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)c2ccccc12
InChIInChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)29-25-16-10-8-14-22(25)28(23-15-9-11-17-26(23)29)24-18-19-27(33-5)21-13-7-6-12-20(21)24/h6-19H,1-4H3
InChIKeyWNKOMUIHBSDGJW-UHFFFAOYSA-N
XLogP7.66
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154713242
1-(Phenanthren-9-yl)naphthalen-2-amine
CID 102311006
N-phenyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)naphthalen-1-amine
CID 59207621
2,6-Difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline
CID 169279839
1-Ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine
CID 175373036
N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
CID 90999957
1-Isocyanopyrene
CID 101019001
Heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaen-16-amine
CID 102099149
Borazopyrene
CID 129815661
2-(4-Methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154712991
2-(2-Methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154713243
2-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154719652

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140963544) is 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)c2ccccc12.
What is the InChIKey of 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WNKOMUIHBSDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO2/c1-30(2)31(3,4)35-32(34-30)29-25-16-10-8-14-22(25)28(23-15-9-11-17-26(23)29)24-18-19-27(33-5)21-13-7-6-12-20(21)24/h6-19H,1-4H3.
What are the key properties of 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 455.37 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140963544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).