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

C40H50BNO2 — CID 144741396

IUPACethane;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
SMILESC=c1cccc/c1=C(/N=C(\C)c1ccc2c(/C=C\C)c(C)ccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC.CC
InChIInChI=1S/C36H38BNO2.2C2H6/c1-9-12-31-25(3)15-16-29-23-28(19-22-33(29)31)26(4)38-34(32-14-11-10-13-24(32)2)27-17-20-30(21-18-27)37-39-35(5,6)36(7,8)40-37;2*1-2/h9-23H,2H2,1,3-8H3;2*1-2H3/b12-9-,34-32-,38-26+;;
InChIKeyNRDPZXAPHVYXHU-AEJBXUGOSA-N
MW587.66 g/mol
LogP8.61
Rot. Bonds5

About 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

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 (PubChem CID 144741396) has the molecular formula C40H50BNO2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID144741396
Molecular FormulaC40H50BNO2
Molecular Weight587.66 g/mol
Exact Mass587.39
IUPAC Nameethane;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
SMILESC=c1cccc/c1=C(/N=C(\C)c1ccc2c(/C=C\C)c(C)ccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC.CC
InChIInChI=1S/C36H38BNO2.2C2H6/c1-9-12-31-25(3)15-16-29-23-28(19-22-33(29)31)26(4)38-34(32-14-11-10-13-24(32)2)27-17-20-30(21-18-27)37-39-35(5,6)36(7,8)40-37;2*1-2/h9-23H,2H2,1,3-8H3;2*1-2H3/b12-9-,34-32-,38-26+;;
InChIKeyNRDPZXAPHVYXHU-AEJBXUGOSA-N
XLogP8.61
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1cccc/c1=C(/N=C(\C)c1ccc2c(/C=C\C)c(C)ccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC.CC.
What is the InChIKey of 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?
The InChIKey is NRDPZXAPHVYXHU-AEJBXUGOSA-N. The full InChI is InChI=1S/C36H38BNO2.2C2H6/c1-9-12-31-25(3)15-16-29-23-28(19-22-33(29)31)26(4)38-34(32-14-11-10-13-24(32)2)27-17-20-30(21-18-27)37-39-35(5,6)36(7,8)40-37;2*1-2/h9-23H,2H2,1,3-8H3;2*1-2H3/b12-9-,34-32-,38-26+;;.
What are the key properties of 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?
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 has a molecular weight of 587.66 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).