ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine

C29H37BN2O2 — CID 144741383

IUPACethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(C=C)/C(C)=N/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=c1/ncccc1=C.CC
InChIInChI=1S/C27H31BN2O2.C2H6/c1-9-12-21(10-2)20(4)30-25(24-19(3)13-11-18-29-24)22-14-16-23(17-15-22)28-31-26(5,6)27(7,8)32-28;1-2/h9-18H,1-3H2,4-8H3;1-2H3/b21-12+,25-24+,30-20+;
InChIKeyCBXLXCKOJCWHHT-JAPDRJHYSA-N
MW456.44 g/mol
LogP4.73
Rot. Bonds6

About ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine

ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine (PubChem CID 144741383) has the molecular formula C29H37BN2O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Nameethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine
PubChem CID144741383
Molecular FormulaC29H37BN2O2
Molecular Weight456.44 g/mol
Exact Mass456.29
IUPAC Nameethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(C=C)/C(C)=N/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=c1/ncccc1=C.CC
InChIInChI=1S/C27H31BN2O2.C2H6/c1-9-12-21(10-2)20(4)30-25(24-19(3)13-11-18-29-24)22-14-16-23(17-15-22)28-31-26(5,6)27(7,8)32-28;1-2/h9-18H,1-3H2,4-8H3;1-2H3/b21-12+,25-24+,30-20+;
InChIKeyCBXLXCKOJCWHHT-JAPDRJHYSA-N
XLogP4.73
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145390884
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
ethane;N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]ethanimine
CID 144741396
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170903439
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine?
The IUPAC name of ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine (CID 144741383) is ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine.
What is the SMILES notation for ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine?
The canonical SMILES for ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine is C=C/C=C(C=C)/C(C)=N/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=c1/ncccc1=C.CC.
What is the InChIKey of ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine?
The InChIKey is CBXLXCKOJCWHHT-JAPDRJHYSA-N. The full InChI is InChI=1S/C27H31BN2O2.C2H6/c1-9-12-21(10-2)20(4)30-25(24-19(3)13-11-18-29-24)22-14-16-23(17-15-22)28-31-26(5,6)27(7,8)32-28;1-2/h9-18H,1-3H2,4-8H3;1-2H3/b21-12+,25-24+,30-20+;.
What are the key properties of ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine?
ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine has a molecular weight of 456.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-ethenyl-N-[(E)-(3-methylidene-2-pyridinylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 144741383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).