2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine

C40H40BNO2 — CID 142353657

IUPAC2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
SMILESC=C(c1ccc(-c2ccccc2)cc1)c1ccccc1/C(C1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1)=C1/C=CC=CC1C
InChIInChI=1S/C40H40BNO2/c1-28-15-10-11-19-34(28)38(37-22-14-18-33(27-42-37)41-43-39(3,4)40(5,6)44-41)36-21-13-12-20-35(36)29(2)30-23-25-32(26-24-30)31-16-8-7-9-17-31/h7-21,23-28H,2,22H2,1,3-6H3/b38-34+
InChIKeySKLZCPFKMCMWCJ-XCWGLRIOSA-N
MW577.58 g/mol
LogP9.85
Rot. Bonds6

About 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine

2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine (PubChem CID 142353657) has the molecular formula C40H40BNO2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine.

Molecular Properties

Compound Name2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
PubChem CID142353657
Molecular FormulaC40H40BNO2
Molecular Weight577.58 g/mol
Exact Mass577.32
IUPAC Name2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
SMILESC=C(c1ccc(-c2ccccc2)cc1)c1ccccc1/C(C1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1)=C1/C=CC=CC1C
InChIInChI=1S/C40H40BNO2/c1-28-15-10-11-19-34(28)38(37-22-14-18-33(27-42-37)41-43-39(3,4)40(5,6)44-41)36-21-13-12-20-35(36)29(2)30-23-25-32(26-24-30)31-16-8-7-9-17-31/h7-21,23-28H,2,22H2,1,3-6H3/b38-34+
InChIKeySKLZCPFKMCMWCJ-XCWGLRIOSA-N
XLogP9.85
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The IUPAC name of 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine (CID 142353657) is 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine.
What is the SMILES notation for 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The canonical SMILES for 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine is C=C(c1ccc(-c2ccccc2)cc1)c1ccccc1/C(C1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1)=C1/C=CC=CC1C.
What is the InChIKey of 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The InChIKey is SKLZCPFKMCMWCJ-XCWGLRIOSA-N. The full InChI is InChI=1S/C40H40BNO2/c1-28-15-10-11-19-34(28)38(37-22-14-18-33(27-42-37)41-43-39(3,4)40(5,6)44-41)36-21-13-12-20-35(36)29(2)30-23-25-32(26-24-30)31-16-8-7-9-17-31/h7-21,23-28H,2,22H2,1,3-6H3/b38-34+.
What are the key properties of 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine has a molecular weight of 577.58 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine is sourced from PubChem (CID 142353657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).