5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

C26H26N2S — CID 175626119

IUPAC5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESC1=CC(c2cccc(CN3CCN4c5cccc6scc(c56)CC4C3)c2)=CCC1
InChIInChI=1S/C26H26N2S/c1-2-7-20(8-3-1)21-9-4-6-19(14-21)16-27-12-13-28-23(17-27)15-22-18-29-25-11-5-10-24(28)26(22)25/h2,4-11,14,18,23H,1,3,12-13,15-17H2
InChIKeyDHWHFGLZODDTQJ-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.88
Rot. Bonds3

About 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (PubChem CID 175626119) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.

Molecular Properties

Compound Name5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
PubChem CID175626119
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESC1=CC(c2cccc(CN3CCN4c5cccc6scc(c56)CC4C3)c2)=CCC1
InChIInChI=1S/C26H26N2S/c1-2-7-20(8-3-1)21-9-4-6-19(14-21)16-27-12-13-28-23(17-27)15-22-18-29-25-11-5-10-24(28)26(22)25/h2,4-11,14,18,23H,1,3,12-13,15-17H2
InChIKeyDHWHFGLZODDTQJ-UHFFFAOYSA-N
XLogP5.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene with MolForge

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Related Compounds

5-[4-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 175626335
1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
CID 172991630
11-benzyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 67154993
(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
CID 11396440
(7S)-5-propyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 53327265
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 67001528
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
2-[(3-hydroxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82983386
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The IUPAC name of 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (CID 175626119) is 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
What is the SMILES notation for 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The canonical SMILES for 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is C1=CC(c2cccc(CN3CCN4c5cccc6scc(c56)CC4C3)c2)=CCC1.
What is the InChIKey of 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The InChIKey is DHWHFGLZODDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S/c1-2-7-20(8-3-1)21-9-4-6-19(14-21)16-27-12-13-28-23(17-27)15-22-18-29-25-11-5-10-24(28)26(22)25/h2,4-11,14,18,23H,1,3,12-13,15-17H2.
What are the key properties of 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene has a molecular weight of 398.58 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is sourced from PubChem (CID 175626119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).