12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one

C65H88N2O2 — CID 123901384

IUPAC12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one
SMILESC=C(C)C(C)CC(C)C(C)(C)CC(=C)C(Cc1ccc(C(=O)c2ccccc2)cc1)/N=C(\C)C(C)(C)CC(=C)C(CC(=C)C(C)(C)CC(=O)C(C)/N=C(\C)C(C)(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C65H88N2O2/c1-43(2)44(3)35-47(6)63(14,15)41-46(5)59(39-52-29-33-56(34-30-52)61(69)55-26-21-20-22-27-55)67-51(10)65(18,19)40-45(4)58(38-53-31-32-54-25-23-24-28-57(54)37-53)36-48(7)64(16,17)42-60(68)49(8)66-50(9)62(11,12)13/h20-34,37,44,47,49,58-59H,1,4-5,7,35-36,38-42H2,2-3,6,8-19H3/b66-50+,67-51+
InChIKeyUTFOUSJDWHKMSZ-SKFDGOGRSA-N
MW929.43 g/mol
LogP17.31
Rot. Bonds25

About 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one

12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one (PubChem CID 123901384) has the molecular formula C65H88N2O2 and a molecular weight of 929.43 g/mol. Its IUPAC name is 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one.

Molecular Properties

Compound Name12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one
PubChem CID123901384
Molecular FormulaC65H88N2O2
Molecular Weight929.43 g/mol
Exact Mass928.68
IUPAC Name12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one
SMILESC=C(C)C(C)CC(C)C(C)(C)CC(=C)C(Cc1ccc(C(=O)c2ccccc2)cc1)/N=C(\C)C(C)(C)CC(=C)C(CC(=C)C(C)(C)CC(=O)C(C)/N=C(\C)C(C)(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C65H88N2O2/c1-43(2)44(3)35-47(6)63(14,15)41-46(5)59(39-52-29-33-56(34-30-52)61(69)55-26-21-20-22-27-55)67-51(10)65(18,19)40-45(4)58(38-53-31-32-54-25-23-24-28-57(54)37-53)36-48(7)64(16,17)42-60(68)49(8)66-50(9)62(11,12)13/h20-34,37,44,47,49,58-59H,1,4-5,7,35-36,38-42H2,2-3,6,8-19H3/b66-50+,67-51+
InChIKeyUTFOUSJDWHKMSZ-SKFDGOGRSA-N
XLogP17.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.43
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one with MolForge

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Related Compounds

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CID 18915759
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
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12-[[1-(4-Benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]amino]-2-(3,3-dimethylbut-1-en-2-ylamino)-5,5,6,8,11,11-hexamethyl-9-methylidene-1-naphthalen-2-yltridecan-3-one
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Frequently Asked Questions

What is the IUPAC name of 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one?
The IUPAC name of 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one (CID 123901384) is 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one.
What is the SMILES notation for 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one?
The canonical SMILES for 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one is C=C(C)C(C)CC(C)C(C)(C)CC(=C)C(Cc1ccc(C(=O)c2ccccc2)cc1)/N=C(\C)C(C)(C)CC(=C)C(CC(=C)C(C)(C)CC(=O)C(C)/N=C(\C)C(C)(C)C)Cc1ccc2ccccc2c1.
What is the InChIKey of 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one?
The InChIKey is UTFOUSJDWHKMSZ-SKFDGOGRSA-N. The full InChI is InChI=1S/C65H88N2O2/c1-43(2)44(3)35-47(6)63(14,15)41-46(5)59(39-52-29-33-56(34-30-52)61(69)55-26-21-20-22-27-55)67-51(10)65(18,19)40-45(4)58(38-53-31-32-54-25-23-24-28-57(54)37-53)36-48(7)64(16,17)42-60(68)49(8)66-50(9)62(11,12)13/h20-34,37,44,47,49,58-59H,1,4-5,7,35-36,38-42H2,2-3,6,8-19H3/b66-50+,67-51+.
What are the key properties of 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one?
12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one has a molecular weight of 929.43 g/mol, XLogP of 17.31, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(4-benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one is sourced from PubChem (CID 123901384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).