16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene

C22H14OS — CID 130212822

IUPAC16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene
SMILESC1=CCC2C(=C1)Oc1cc3ccc4c5ccccc5sc4c3cc12
InChIInChI=1S/C22H14OS/c1-3-7-19-14(5-1)18-12-17-13(11-20(18)23-19)9-10-16-15-6-2-4-8-21(15)24-22(16)17/h1-4,6-12,14H,5H2
InChIKeyRIWRKGRJCXPKIK-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.53
Rot. Bonds

About 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene

16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene (PubChem CID 130212822) has the molecular formula C22H14OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene.

Molecular Properties

Compound Name16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene
PubChem CID130212822
Molecular FormulaC22H14OS
Molecular Weight326.42 g/mol
Exact Mass326.08
IUPAC Name16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene
SMILESC1=CCC2C(=C1)Oc1cc3ccc4c5ccccc5sc4c3cc12
InChIInChI=1S/C22H14OS/c1-3-7-19-14(5-1)18-12-17-13(11-20(18)23-19)9-10-16-15-6-2-4-8-21(15)24-22(16)17/h1-4,6-12,14H,5H2
InChIKeyRIWRKGRJCXPKIK-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene with MolForge

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Related Compounds

4-(9-phenyl-4,4a-dihydrofluoren-9-yl)dibenzothiophene
CID 70991495
N-naphthalen-2-yl-N-phenanthren-9-yl-9,9a-dihydrodibenzofuran-4-amine
CID 138488764
N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine
CID 176735078
6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene
CID 163472427
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213022
4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 170411136
3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran
CID 163733044
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437

Frequently Asked Questions

What is the IUPAC name of 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene?
The IUPAC name of 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene (CID 130212822) is 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene.
What is the SMILES notation for 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene?
The canonical SMILES for 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene is C1=CCC2C(=C1)Oc1cc3ccc4c5ccccc5sc4c3cc12.
What is the InChIKey of 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene?
The InChIKey is RIWRKGRJCXPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14OS/c1-3-7-19-14(5-1)18-12-17-13(11-20(18)23-19)9-10-16-15-6-2-4-8-21(15)24-22(16)17/h1-4,6-12,14H,5H2.
What are the key properties of 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene?
16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene has a molecular weight of 326.42 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene is sourced from PubChem (CID 130212822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).