6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one

C38H22N2O2S — CID 168742049

IUPAC6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
SMILESO=c1c2cc3c(cc2oc2nc4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4n12)sc1ccccc13
InChIInChI=1S/C38H22N2O2S/c41-37-31-21-30-29-13-7-8-14-35(29)43-36(30)22-34(31)42-38-39-32-16-15-25(20-33(32)40(37)38)28-18-26(23-9-3-1-4-10-23)17-27(19-28)24-11-5-2-6-12-24/h1-22H
InChIKeyFNSXJZYESIRINO-UHFFFAOYSA-N
MW570.67 g/mol
LogP9.96
Rot. Bonds3

About 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one

6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one (PubChem CID 168742049) has the molecular formula C38H22N2O2S and a molecular weight of 570.67 g/mol. Its IUPAC name is 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one.

Molecular Properties

Compound Name6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
PubChem CID168742049
Molecular FormulaC38H22N2O2S
Molecular Weight570.67 g/mol
Exact Mass570.14
IUPAC Name6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
SMILESO=c1c2cc3c(cc2oc2nc4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4n12)sc1ccccc13
InChIInChI=1S/C38H22N2O2S/c41-37-31-21-30-29-13-7-8-14-35(29)43-36(30)22-34(31)42-38-39-32-16-15-25(20-33(32)40(37)38)28-18-26(23-9-3-1-4-10-23)17-27(19-28)24-11-5-2-6-12-24/h1-22H
InChIKeyFNSXJZYESIRINO-UHFFFAOYSA-N
XLogP9.96
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one with MolForge

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Related Compounds

10-oxa-22-thia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16,18,20,23-decaen-3-one
CID 156870731
7-methyl-9-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 169027876
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197
10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
CID 156870697
16-oxa-9-thia-14,24-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,17,19,21-decaen-23-one
CID 156870596
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146640504
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2-(7-dibenzothiophen-2-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377310
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597044
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
2-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 166009417

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The IUPAC name of 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one (CID 168742049) is 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one.
What is the SMILES notation for 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The canonical SMILES for 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one is O=c1c2cc3c(cc2oc2nc4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4n12)sc1ccccc13.
What is the InChIKey of 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
The InChIKey is FNSXJZYESIRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O2S/c41-37-31-21-30-29-13-7-8-14-35(29)43-36(30)22-34(31)42-38-39-32-16-15-25(20-33(32)40(37)38)28-18-26(23-9-3-1-4-10-23)17-27(19-28)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one?
6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one has a molecular weight of 570.67 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one is sourced from PubChem (CID 168742049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).