14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C48H28OS — CID 130190537

IUPAC14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4c5oc6ccc7ccccc7c6c5cc5sc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-14-30(15-3-1)43-34-19-6-8-21-36(34)44(37-22-9-7-20-35(37)43)31-16-12-17-32(27-31)45-47-38-23-10-11-24-41(38)50-42(47)28-39-46-33-18-5-4-13-29(33)25-26-40(46)49-48(39)45/h1-28H
InChIKeyFNFVDTHEXSLYBR-UHFFFAOYSA-N
MW652.82 g/mol
LogP14.41
Rot. Bonds3

About 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130190537) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID130190537
Molecular FormulaC48H28OS
Molecular Weight652.82 g/mol
Exact Mass652.19
IUPAC Name14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4c5oc6ccc7ccccc7c6c5cc5sc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28OS/c1-2-14-30(15-3-1)43-34-19-6-8-21-36(34)44(37-22-9-7-20-35(37)43)31-16-12-17-32(27-31)45-47-38-23-10-11-24-41(38)50-42(47)28-39-46-33-18-5-4-13-29(33)25-26-40(46)49-48(39)45/h1-28H
InChIKeyFNFVDTHEXSLYBR-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'}

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Related Compounds

8-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 122426064
14-[4-(10-phenylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190122
11-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene;12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene;14-[10-(4-phenylphenyl)anthracen-9-yl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;18-[10-(4-phenylphenyl)anthracen-9-yl]-12-oxa-15-thiahexacyclo[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 158654028
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
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
14-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190174
18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190380
18-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130185842
16-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
CID 130188793
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
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411

Frequently Asked Questions

What is the IUPAC name of 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130190537) is 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is c1ccc(-c2c3ccccc3c(-c3cccc(-c4c5oc6ccc7ccccc7c6c5cc5sc6ccccc6c45)c3)c3ccccc23)cc1.
What is the InChIKey of 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is FNFVDTHEXSLYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-14-30(15-3-1)43-34-19-6-8-21-36(34)44(37-22-9-7-20-35(37)43)31-16-12-17-32(27-31)45-47-38-23-10-11-24-41(38)50-42(47)28-39-46-33-18-5-4-13-29(33)25-26-40(46)49-48(39)45/h1-28H.
What are the key properties of 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-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 14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130190537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).