ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide

C50H70BN3O — CID 145073009

IUPACethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide
SMILESCC.CC.CC.[H]/N=C(/N=C(\N=C\C/C=C\C=C/C=C/C)c1cccc(-c2cccc(-c3cc(B4CC(C)(C)C(C)(C)O4)ccc3C)c2)c1)C(=C\C=C/C)\CC
InChIInChI=1S/C44H52BN3O.3C2H6/c1-9-12-14-15-16-17-18-28-47-42(48-41(46)34(11-3)21-13-10-2)38-25-20-23-36(30-38)35-22-19-24-37(29-35)40-31-39(27-26-33(40)4)45-32-43(5,6)44(7,8)49-45;3*1-2/h9-10,12-17,19-31,46H,11,18,32H2,1-8H3;3*1-2H3/b12-9+,13-10-,15-14-,17-16-,34-21+,46-41+,47-28+,48-42+;;;
InChIKeyWRQSDRKNBJDRLG-MNDCDWJHSA-N
MW739.94 g/mol
LogP14.23
Rot. Bonds11

About ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide

ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide (PubChem CID 145073009) has the molecular formula C50H70BN3O and a molecular weight of 739.94 g/mol. Its IUPAC name is ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide.

Molecular Properties

Compound Nameethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide
PubChem CID145073009
Molecular FormulaC50H70BN3O
Molecular Weight739.94 g/mol
Exact Mass739.56
IUPAC Nameethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide
SMILESCC.CC.CC.[H]/N=C(/N=C(\N=C\C/C=C\C=C/C=C/C)c1cccc(-c2cccc(-c3cc(B4CC(C)(C)C(C)(C)O4)ccc3C)c2)c1)C(=C\C=C/C)\CC
InChIInChI=1S/C44H52BN3O.3C2H6/c1-9-12-14-15-16-17-18-28-47-42(48-41(46)34(11-3)21-13-10-2)38-25-20-23-36(30-38)35-22-19-24-37(29-35)40-31-39(27-26-33(40)4)45-32-43(5,6)44(7,8)49-45;3*1-2/h9-10,12-17,19-31,46H,11,18,32H2,1-8H3;3*1-2H3/b12-9+,13-10-,15-14-,17-16-,34-21+,46-41+,47-28+,48-42+;;;
InChIKeyWRQSDRKNBJDRLG-MNDCDWJHSA-N
XLogP14.23
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.94
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide?
The IUPAC name of ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide (CID 145073009) is ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide.
What is the SMILES notation for ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide?
The canonical SMILES for ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide is CC.CC.CC.[H]/N=C(/N=C(\N=C\C/C=C\C=C/C=C/C)c1cccc(-c2cccc(-c3cc(B4CC(C)(C)C(C)(C)O4)ccc3C)c2)c1)C(=C\C=C/C)\CC.
What is the InChIKey of ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide?
The InChIKey is WRQSDRKNBJDRLG-MNDCDWJHSA-N. The full InChI is InChI=1S/C44H52BN3O.3C2H6/c1-9-12-14-15-16-17-18-28-47-42(48-41(46)34(11-3)21-13-10-2)38-25-20-23-36(30-38)35-22-19-24-37(29-35)40-31-39(27-26-33(40)4)45-32-43(5,6)44(7,8)49-45;3*1-2/h9-10,12-17,19-31,46H,11,18,32H2,1-8H3;3*1-2H3/b12-9+,13-10-,15-14-,17-16-,34-21+,46-41+,47-28+,48-42+;;;.
What are the key properties of ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide?
ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide has a molecular weight of 739.94 g/mol, XLogP of 14.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(2E,4Z)-2-ethylhexa-2,4-dienimidoyl]-3-[3-[2-methyl-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]phenyl]-N-[(3Z,5Z,7E)-nona-3,5,7-trienylidene]benzenecarboximidamide is sourced from PubChem (CID 145073009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).