10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one

C41H52N2O — CID 177407709

IUPAC10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
SMILESCCCCCCCCCCCCCCCCN1/C(=C\N=C2/C(=O)c3ccccc3-c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-43-37-29-22-21-28-36(37)41(2,3)38(43)31-42-39-34-26-19-17-24-32(34)33-25-18-20-27-35(33)40(39)44/h17-22,24-29,31H,4-16,23,30H2,1-3H3/b38-31-,42-39-
InChIKeyAGLSOYBCPWFFLJ-KBFZBCLTSA-N
MW588.88 g/mol
LogP11.46
Rot. Bonds16

About 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one

10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one (PubChem CID 177407709) has the molecular formula C41H52N2O and a molecular weight of 588.88 g/mol. Its IUPAC name is 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one.

Molecular Properties

Compound Name10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
PubChem CID177407709
Molecular FormulaC41H52N2O
Molecular Weight588.88 g/mol
Exact Mass588.41
IUPAC Name10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
SMILESCCCCCCCCCCCCCCCCN1/C(=C\N=C2/C(=O)c3ccccc3-c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-43-37-29-22-21-28-36(37)41(2,3)38(43)31-42-39-34-26-19-17-24-32(34)33-25-18-20-27-35(33)40(39)44/h17-22,24-29,31H,4-16,23,30H2,1-3H3/b38-31-,42-39-
InChIKeyAGLSOYBCPWFFLJ-KBFZBCLTSA-N
XLogP11.46
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

10-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101250838
10-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101199233
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040

Frequently Asked Questions

What is the IUPAC name of 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one?
The IUPAC name of 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one (CID 177407709) is 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one.
What is the SMILES notation for 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one?
The canonical SMILES for 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one is CCCCCCCCCCCCCCCCN1/C(=C\N=C2/C(=O)c3ccccc3-c3ccccc32)C(C)(C)c2ccccc21.
What is the InChIKey of 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one?
The InChIKey is AGLSOYBCPWFFLJ-KBFZBCLTSA-N. The full InChI is InChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-43-37-29-22-21-28-36(37)41(2,3)38(43)31-42-39-34-26-19-17-24-32(34)33-25-18-20-27-35(33)40(39)44/h17-22,24-29,31H,4-16,23,30H2,1-3H3/b38-31-,42-39-.
What are the key properties of 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one?
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one has a molecular weight of 588.88 g/mol, XLogP of 11.46, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one is sourced from PubChem (CID 177407709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).