ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol

C42H57NO — CID 143633401

IUPACethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol
SMILESC=C(C)C(=C\C=C(/C)c1ccc(C)c(CO)c1)/C(C)=N\C(=C)c1cccc(-c2ccccc2)c1.CC.CCCCCC(C)C
InChIInChI=1S/C32H33NO.C8H18.C2H6/c1-22(2)32(18-16-23(3)28-17-15-24(4)31(19-28)21-34)26(6)33-25(5)29-13-10-14-30(20-29)27-11-8-7-9-12-27;1-4-5-6-7-8(2)3;1-2/h7-20,34H,1,5,21H2,2-4,6H3;8H,4-7H2,1-3H3;1-2H3/b23-16+,32-18+,33-26+;;
InChIKeyGSYWWRBVZIXJJH-FNTCNJITSA-N
MW591.92 g/mol
LogP12.44
Rot. Bonds12

About ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol

ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol (PubChem CID 143633401) has the molecular formula C42H57NO and a molecular weight of 591.92 g/mol. Its IUPAC name is ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol.

Molecular Properties

Compound Nameethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol
PubChem CID143633401
Molecular FormulaC42H57NO
Molecular Weight591.92 g/mol
Exact Mass591.44
IUPAC Nameethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol
SMILESC=C(C)C(=C\C=C(/C)c1ccc(C)c(CO)c1)/C(C)=N\C(=C)c1cccc(-c2ccccc2)c1.CC.CCCCCC(C)C
InChIInChI=1S/C32H33NO.C8H18.C2H6/c1-22(2)32(18-16-23(3)28-17-15-24(4)31(19-28)21-34)26(6)33-25(5)29-13-10-14-30(20-29)27-11-8-7-9-12-27;1-4-5-6-7-8(2)3;1-2/h7-20,34H,1,5,21H2,2-4,6H3;8H,4-7H2,1-3H3;1-2H3/b23-16+,32-18+,33-26+;;
InChIKeyGSYWWRBVZIXJJH-FNTCNJITSA-N
XLogP12.44
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.92
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol?
The IUPAC name of ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol (CID 143633401) is ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol.
What is the SMILES notation for ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol?
The canonical SMILES for ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol is C=C(C)C(=C\C=C(/C)c1ccc(C)c(CO)c1)/C(C)=N\C(=C)c1cccc(-c2ccccc2)c1.CC.CCCCCC(C)C.
What is the InChIKey of ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol?
The InChIKey is GSYWWRBVZIXJJH-FNTCNJITSA-N. The full InChI is InChI=1S/C32H33NO.C8H18.C2H6/c1-22(2)32(18-16-23(3)28-17-15-24(4)31(19-28)21-34)26(6)33-25(5)29-13-10-14-30(20-29)27-11-8-7-9-12-27;1-4-5-6-7-8(2)3;1-2/h7-20,34H,1,5,21H2,2-4,6H3;8H,4-7H2,1-3H3;1-2H3/b23-16+,32-18+,33-26+;;.
What are the key properties of ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol?
ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol has a molecular weight of 591.92 g/mol, XLogP of 12.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylheptane;[2-methyl-5-[(2E,4E)-6-methyl-5-[C-methyl-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]hepta-2,4,6-trien-2-yl]phenyl]methanol is sourced from PubChem (CID 143633401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).