4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine

C40H28N2O2S — CID 163963214

IUPAC4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine
SMILESC1=CC(c2ccc3oc4c(c3c2)N=COC4C2=CC(n3c4ccccc4c4c5sc6ccccc6c5ccc43)CC=C2)=CCC1
InChIInChI=1S/C40H28N2O2S/c1-2-9-24(10-3-1)25-17-20-34-31(22-25)37-39(44-34)38(43-23-41-37)26-11-8-12-27(21-26)42-32-15-6-4-14-30(32)36-33(42)19-18-29-28-13-5-7-16-35(28)45-40(29)36/h2,4-11,13-23,27,38H,1,3,12H2
InChIKeySJIFROMTJDGBLY-UHFFFAOYSA-N
MW600.74 g/mol
LogP11.50
Rot. Bonds3

About 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine

4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine (PubChem CID 163963214) has the molecular formula C40H28N2O2S and a molecular weight of 600.74 g/mol. Its IUPAC name is 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine.

Molecular Properties

Compound Name4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine
PubChem CID163963214
Molecular FormulaC40H28N2O2S
Molecular Weight600.74 g/mol
Exact Mass600.19
IUPAC Name4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine
SMILESC1=CC(c2ccc3oc4c(c3c2)N=COC4C2=CC(n3c4ccccc4c4c5sc6ccccc6c5ccc43)CC=C2)=CCC1
InChIInChI=1S/C40H28N2O2S/c1-2-9-24(10-3-1)25-17-20-34-31(22-25)37-39(44-34)38(43-23-41-37)26-11-8-12-27(21-26)42-32-15-6-4-14-30(32)36-33(42)19-18-29-28-13-5-7-16-35(28)45-40(29)36/h2,4-11,13-23,27,38H,1,3,12H2
InChIKeySJIFROMTJDGBLY-UHFFFAOYSA-N
XLogP11.50
TPSA39.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine with MolForge

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Related Compounds

14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163673406
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
5-(7-dibenzofuran-2-yldibenzothiophen-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170286844
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 144876658
2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 146359317
12-(7-dibenzofuran-1-yl-2,3-dihydrodibenzofuran-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 170277889
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 167182673
12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 137067047
2-(35-dibenzofuran-2-yl-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl)dibenzofuran
CID 89416920
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
CID 137245380
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 142347167
5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 126701043

Frequently Asked Questions

What is the IUPAC name of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine?
The IUPAC name of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine (CID 163963214) is 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine.
What is the SMILES notation for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine?
The canonical SMILES for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine is C1=CC(c2ccc3oc4c(c3c2)N=COC4C2=CC(n3c4ccccc4c4c5sc6ccccc6c5ccc43)CC=C2)=CCC1.
What is the InChIKey of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine?
The InChIKey is SJIFROMTJDGBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O2S/c1-2-9-24(10-3-1)25-17-20-34-31(22-25)37-39(44-34)38(43-23-41-37)26-11-8-12-27(21-26)42-32-15-6-4-14-30(32)36-33(42)19-18-29-28-13-5-7-16-35(28)45-40(29)36/h2,4-11,13-23,27,38H,1,3,12H2.
What are the key properties of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine?
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine has a molecular weight of 600.74 g/mol, XLogP of 11.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine is sourced from PubChem (CID 163963214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).