7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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

C52H32OS — CID 130212778

IUPAC7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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
SMILESC1=CC2C=CC=C(c3c4ccccc4c(-c4ccc(-c5ccc6oc7c8cc9sc%10ccccc%10c9cc8ccc7c6c5)cc4)c4ccccc34)C2C=C1
InChIInChI=1S/C52H32OS/c1-2-12-36-32(10-1)11-9-18-38(36)51-41-16-5-3-14-39(41)50(40-15-4-6-17-42(40)51)33-22-20-31(21-23-33)34-25-27-47-45(28-34)43-26-24-35-29-46-37-13-7-8-19-48(37)54-49(46)30-44(35)52(43)53-47/h1-30,32,36H
InChIKeyOEOUSOQDUYAEJJ-UHFFFAOYSA-N
MW704.89 g/mol
LogP15.06
Rot. Bonds3

About 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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

7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 (PubChem CID 130212778) has the molecular formula C52H32OS and a molecular weight of 704.89 g/mol. Its IUPAC name is 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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.

Molecular Properties

Compound Name7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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
PubChem CID130212778
Molecular FormulaC52H32OS
Molecular Weight704.89 g/mol
Exact Mass704.22
IUPAC Name7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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
SMILESC1=CC2C=CC=C(c3c4ccccc4c(-c4ccc(-c5ccc6oc7c8cc9sc%10ccccc%10c9cc8ccc7c6c5)cc4)c4ccccc34)C2C=C1
InChIInChI=1S/C52H32OS/c1-2-12-36-32(10-1)11-9-18-38(36)51-41-16-5-3-14-39(41)50(40-15-4-6-17-42(40)51)33-22-20-31(21-23-33)34-25-27-47-45(28-34)43-26-24-35-29-46-37-13-7-8-19-48(37)54-49(46)30-44(35)52(43)53-47/h1-30,32,36H
InChIKeyOEOUSOQDUYAEJJ-UHFFFAOYSA-N
XLogP15.06
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 ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 with MolForge

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Related Compounds

19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675
7-[10-(4-phenyl-4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-3,22-dioxahexacyclo[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 130212408
19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130185559
18-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 152818654
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene;7-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[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;7-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,23-dioxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene;19-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,23-dioxahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene;20-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,16-dioxahexacyclo[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 163515214
2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
CID 163780356
19-(10-dibenzothiophen-2-ylanthracen-9-yl)-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190330
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176745382
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
CID 163742779
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
2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
CID 140717795
19-(10-phenylanthracen-9-yl)-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 155312879

Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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?
The IUPAC name of 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 130212778) is 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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.
What is the SMILES notation for 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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?
The canonical SMILES for 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 is C1=CC2C=CC=C(c3c4ccccc4c(-c4ccc(-c5ccc6oc7c8cc9sc%10ccccc%10c9cc8ccc7c6c5)cc4)c4ccccc34)C2C=C1.
What is the InChIKey of 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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?
The InChIKey is OEOUSOQDUYAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32OS/c1-2-12-36-32(10-1)11-9-18-38(36)51-41-16-5-3-14-39(41)50(40-15-4-6-17-42(40)51)33-22-20-31(21-23-33)34-25-27-47-45(28-34)43-26-24-35-29-46-37-13-7-8-19-48(37)54-49(46)30-44(35)52(43)53-47/h1-30,32,36H.
What are the key properties of 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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?
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 has a molecular weight of 704.89 g/mol, XLogP of 15.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[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 is sourced from PubChem (CID 130212778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).