10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene

C34H35NOS — CID 158894044

IUPAC10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene
SMILESC#CCCN1c2ccccc2Sc2ccccc21.C#CCOc1ccc2cc(C(C)C)ccc2c1.CC
InChIInChI=1S/C16H13NS.C16H16O.C2H6/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-2/h1,4-11H,3,12H2;1,5-8,10-12H,9H2,2-3H3;1-2H3
InChIKeyJEPLELAZQNRQON-UHFFFAOYSA-N
MW505.73 g/mol
LogP9.31
Rot. Bonds5

About 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene

10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene (PubChem CID 158894044) has the molecular formula C34H35NOS and a molecular weight of 505.73 g/mol. Its IUPAC name is 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene.

Molecular Properties

Compound Name10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene
PubChem CID158894044
Molecular FormulaC34H35NOS
Molecular Weight505.73 g/mol
Exact Mass505.24
IUPAC Name10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene
SMILESC#CCCN1c2ccccc2Sc2ccccc21.C#CCOc1ccc2cc(C(C)C)ccc2c1.CC
InChIInChI=1S/C16H13NS.C16H16O.C2H6/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-2/h1,4-11H,3,12H2;1,5-8,10-12H,9H2,2-3H3;1-2H3
InChIKeyJEPLELAZQNRQON-UHFFFAOYSA-N
XLogP9.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene
CID 160894288
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
2-(3-ethyl-3-methylpentan-2-yl)-6-prop-2-ynoxynaphthalene
CID 163569988
2-(2-phenoxyethoxy)-7-propan-2-ylnaphthalene
CID 90144659
ethane;2-propan-2-ylnaphthalene
CID 142226111
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone
CID 59391639
2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
2-(6-propan-2-ylnaphthalen-2-yl)oxyethanamine
CID 123913682
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
[(2S)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]-dimethylazanium
CID 6919170

Frequently Asked Questions

What is the IUPAC name of 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The IUPAC name of 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene (CID 158894044) is 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene.
What is the SMILES notation for 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The canonical SMILES for 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene is C#CCCN1c2ccccc2Sc2ccccc21.C#CCOc1ccc2cc(C(C)C)ccc2c1.CC.
What is the InChIKey of 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The InChIKey is JEPLELAZQNRQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS.C16H16O.C2H6/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-2/h1,4-11H,3,12H2;1,5-8,10-12H,9H2,2-3H3;1-2H3.
What are the key properties of 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene has a molecular weight of 505.73 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-but-3-ynylphenothiazine;ethane;2-propan-2-yl-6-prop-2-ynoxynaphthalene is sourced from PubChem (CID 158894044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).