20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene

C52H32OS — CID 130212799

IUPAC20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene
SMILESC1=c2c(-c3cccc(-c4ccc5oc6cc7ccc8c9ccccc9sc8c7cc6c5c4)c3)c3ccccc3c(-c3cccc4ccccc34)c2=CCC1
InChIInChI=1S/C52H32OS/c1-2-15-36-31(11-1)12-10-21-38(36)51-41-19-5-3-17-39(41)50(40-18-4-6-20-42(40)51)35-14-9-13-32(27-35)33-24-26-47-45(28-33)46-30-44-34(29-48(46)53-47)23-25-43-37-16-7-8-22-49(37)54-52(43)44/h1-3,5,7-30H,4,6H2
InChIKeyOTQTZEWPHTVBJX-UHFFFAOYSA-N
MW704.89 g/mol
LogP13.77
Rot. Bonds3

About 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene

20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene (PubChem CID 130212799) has the molecular formula C52H32OS and a molecular weight of 704.89 g/mol. Its IUPAC name is 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene.

Molecular Properties

Compound Name20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene
PubChem CID130212799
Molecular FormulaC52H32OS
Molecular Weight704.89 g/mol
Exact Mass704.22
IUPAC Name20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene
SMILESC1=c2c(-c3cccc(-c4ccc5oc6cc7ccc8c9ccccc9sc8c7cc6c5c4)c3)c3ccccc3c(-c3cccc4ccccc34)c2=CCC1
InChIInChI=1S/C52H32OS/c1-2-15-36-31(11-1)12-10-21-38(36)51-41-19-5-3-17-39(41)50(40-18-4-6-20-42(40)51)35-14-9-13-32(27-35)33-24-26-47-45(28-33)46-30-44-34(29-48(46)53-47)23-25-43-37-16-7-8-22-49(37)54-52(43)44/h1-3,5,7-30H,4,6H2
InChIKeyOTQTZEWPHTVBJX-UHFFFAOYSA-N
XLogP13.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene with MolForge

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Related Compounds

2-(10-phenanthren-3-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 158713118
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17,19,21,23-undecaene
CID 130185647
9,9-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704355
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 129119884
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 163727264
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran;2-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 160693939
3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 130186562
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
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755
6-(10-naphtho[2,3-b][1]benzofuran-2-yl-2,3-dihydroanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[4,5-b][1]benzofuran
CID 174264896

Frequently Asked Questions

What is the IUPAC name of 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene?
The IUPAC name of 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene (CID 130212799) is 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene.
What is the SMILES notation for 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene?
The canonical SMILES for 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene is C1=c2c(-c3cccc(-c4ccc5oc6cc7ccc8c9ccccc9sc8c7cc6c5c4)c3)c3ccccc3c(-c3cccc4ccccc34)c2=CCC1.
What is the InChIKey of 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene?
The InChIKey is OTQTZEWPHTVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32OS/c1-2-15-36-31(11-1)12-10-21-38(36)51-41-19-5-3-17-39(41)50(40-18-4-6-20-42(40)51)35-14-9-13-32(27-35)33-24-26-47-45(28-33)46-30-44-34(29-48(46)53-47)23-25-43-37-16-7-8-22-49(37)54-52(43)44/h1-3,5,7-30H,4,6H2.
What are the key properties of 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene?
20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene has a molecular weight of 704.89 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(10-naphthalen-1-yl-2,3-dihydroanthracen-9-yl)phenyl]-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(22),18,20-undecaene is sourced from PubChem (CID 130212799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).