6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C50H28OS — CID 135242880

IUPAC6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESc1ccc2cc3cc(-c4ccc5c(c4)oc4c5ccc5c4ccc4c6ccc(-c7ccc8cc9ccccc9cc8c7)cc6sc45)ccc3cc2c1
InChIInChI=1S/C50H28OS/c1-3-7-31-23-39-25-33(9-11-35(39)21-29(31)5-1)37-13-15-41-43-17-20-46-44(49(43)51-47(41)27-37)18-19-45-42-16-14-38(28-48(42)52-50(45)46)34-10-12-36-22-30-6-2-4-8-32(30)24-40(36)26-34/h1-28H
InChIKeyQVKJBULGHXFXGP-UHFFFAOYSA-N
MW676.84 g/mol
LogP15.05
Rot. Bonds2

About 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242880) has the molecular formula C50H28OS and a molecular weight of 676.84 g/mol. Its IUPAC name is 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242880
Molecular FormulaC50H28OS
Molecular Weight676.84 g/mol
Exact Mass676.19
IUPAC Name6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESc1ccc2cc3cc(-c4ccc5c(c4)oc4c5ccc5c4ccc4c6ccc(-c7ccc8cc9ccccc9cc8c7)cc6sc45)ccc3cc2c1
InChIInChI=1S/C50H28OS/c1-3-7-31-23-39-25-33(9-11-35(39)21-29(31)5-1)37-13-15-41-43-17-20-46-44(49(43)51-47(41)27-37)18-19-45-42-16-14-38(28-48(42)52-50(45)46)34-10-12-36-22-30-6-2-4-8-32(30)24-40(36)26-34/h1-28H
InChIKeyQVKJBULGHXFXGP-UHFFFAOYSA-N
XLogP15.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

6,18-diphenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242841
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-3-oxa-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185814
2-dibenzothiophen-3-yl-4-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)-6-phenyl-1,3,5-triazine
CID 171757097
2,7-di(dibenzothiophen-3-yl)-[1]benzothiolo[3,2-b][1]benzofuran
CID 147991846
10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 164741505
2-dibenzofuran-3-yl-4-dibenzothiophen-3-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 154934275
2-chloro-4-(7-naphthalen-1-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine;2-chloro-4-[7-(3-naphthalen-2-ylphenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine;2-chloro-4-phenyl-6-[7-(3-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;2-chloro-4-phenyl-6-[7-[2-(3-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 159662397
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9-oxa-18-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163470328
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433768
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
3-naphthalen-2-yldibenzofuran
CID 68932481

Frequently Asked Questions

What is the IUPAC name of 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242880) is 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is c1ccc2cc3cc(-c4ccc5c(c4)oc4c5ccc5c4ccc4c6ccc(-c7ccc8cc9ccccc9cc8c7)cc6sc45)ccc3cc2c1.
What is the InChIKey of 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is QVKJBULGHXFXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28OS/c1-3-7-31-23-39-25-33(9-11-35(39)21-29(31)5-1)37-13-15-41-43-17-20-46-44(49(43)51-47(41)27-37)18-19-45-42-16-14-38(28-48(42)52-50(45)46)34-10-12-36-22-30-6-2-4-8-32(30)24-40(36)26-34/h1-28H.
What are the key properties of 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 676.84 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).