1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine

C34H39BN2O2 — CID 144741430

IUPAC1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine
SMILESCCCc1ccc2c(/C(=N/C(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3)c(N)ccc2c1
InChIInChI=1S/C34H39BN2O2/c1-7-11-24-14-20-29-27(22-24)17-21-30(36)31(29)32(26-12-9-8-10-13-26)37-23(2)25-15-18-28(19-16-25)35-38-33(3,4)34(5,6)39-35/h8-10,12-23H,7,11,36H2,1-6H3/b37-32+
InChIKeyGEBAKLORWMVGOE-BQNXFWFHSA-N
MW518.51 g/mol
LogP7.27
Rot. Bonds7

About 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine

1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine (PubChem CID 144741430) has the molecular formula C34H39BN2O2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine.

Molecular Properties

Compound Name1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine
PubChem CID144741430
Molecular FormulaC34H39BN2O2
Molecular Weight518.51 g/mol
Exact Mass518.31
IUPAC Name1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine
SMILESCCCc1ccc2c(/C(=N/C(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3)c(N)ccc2c1
InChIInChI=1S/C34H39BN2O2/c1-7-11-24-14-20-29-27(22-24)17-21-30(36)31(29)32(26-12-9-8-10-13-26)37-23(2)25-15-18-28(19-16-25)35-38-33(3,4)34(5,6)39-35/h8-10,12-23H,7,11,36H2,1-6H3/b37-32+
InChIKeyGEBAKLORWMVGOE-BQNXFWFHSA-N
XLogP7.27
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride
CID 144799251
1-Ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine
CID 175373036
CID 58498891
CID 58498891
2-[(2S)-pyrrolidin-2-yl]-5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58498927
2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58501731
CID 90947359
CID 90947359
[2-[(3-Anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine
CID 118552072
[2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine
CID 118552627
3-(3-Methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline
CID 139303565
2-[10-(4-Isocyanonaphthalen-1-yl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140963544
diphenylmethanimine;4-methylaniline;N-[2-[4-(7-methylnaphthalen-2-yl)phenyl]-6-[(Z)-prop-1-enyl]phenyl]methanimine
CID 142425063
5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane
CID 143119449

Frequently Asked Questions

What is the IUPAC name of 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine?
The IUPAC name of 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine (CID 144741430) is 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine.
What is the SMILES notation for 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine?
The canonical SMILES for 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine is CCCc1ccc2c(/C(=N/C(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3)c(N)ccc2c1.
What is the InChIKey of 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine?
The InChIKey is GEBAKLORWMVGOE-BQNXFWFHSA-N. The full InChI is InChI=1S/C34H39BN2O2/c1-7-11-24-14-20-29-27(22-24)17-21-30(36)31(29)32(26-12-9-8-10-13-26)37-23(2)25-15-18-28(19-16-25)35-38-33(3,4)34(5,6)39-35/h8-10,12-23H,7,11,36H2,1-6H3/b37-32+.
What are the key properties of 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine?
1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine has a molecular weight of 518.51 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine is sourced from PubChem (CID 144741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).