19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C48H28OS — CID 130185637

IUPAC19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5cc6c(cc5c4)sc4c6ccc5oc6ccccc6c54)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-11-29(12-3-1)45-35-15-4-6-17-37(35)46(38-18-7-5-16-36(38)45)33-14-10-13-30(25-33)31-21-22-32-27-41-39-23-24-43-47(40-19-8-9-20-42(40)49-43)48(39)50-44(41)28-34(32)26-31/h1-28H
InChIKeyWHGKLHZROUZSPU-UHFFFAOYSA-N
MW652.82 g/mol
LogP14.41
Rot. Bonds3

About 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 130185637) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
PubChem CID130185637
Molecular FormulaC48H28OS
Molecular Weight652.82 g/mol
Exact Mass652.19
IUPAC Name19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5cc6c(cc5c4)sc4c6ccc5oc6ccccc6c54)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-11-29(12-3-1)45-35-15-4-6-17-37(35)46(38-18-7-5-16-36(38)45)33-14-10-13-30(25-33)31-21-22-32-27-41-39-23-24-43-47(40-19-8-9-20-42(40)49-43)48(39)50-44(41)28-34(32)26-31/h1-28H
InChIKeyWHGKLHZROUZSPU-UHFFFAOYSA-N
XLogP14.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185708
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,16-dithiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;19-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[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;19-[3-(10-phenylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 161401033
20-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185927
19-(10-naphthalen-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[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
CID 163718640
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
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
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
18-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-(10-phenylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159007418
6-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130213574
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265
20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-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(22),18,20-undecaene
CID 130190512
19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[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
CID 163606299

Frequently Asked Questions

What is the IUPAC name of 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 130185637) is 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5cc6c(cc5c4)sc4c6ccc5oc6ccccc6c54)c3)c3ccccc23)cc1.
What is the InChIKey of 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The InChIKey is WHGKLHZROUZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-11-29(12-3-1)45-35-15-4-6-17-37(35)46(38-18-7-5-16-36(38)45)33-14-10-13-30(25-33)31-21-22-32-27-41-39-23-24-43-47(40-19-8-9-20-42(40)49-43)48(39)50-44(41)28-34(32)26-31/h1-28H.
What are the key properties of 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 652.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130185637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).