9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C58H34OS — CID 130185838

IUPAC9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8c9ccccc9oc8c7c6c6ccccc56)c5ccccc45)c4ccccc34)c2)cc1
InChIInChI=1S/C58H34OS/c1-2-15-35(16-3-1)36-17-14-18-37(33-36)54-44-24-8-10-26-46(44)55(47-27-11-9-25-45(47)54)48-30-29-41(38-19-4-5-20-39(38)48)50-34-53-56(43-23-7-6-21-40(43)50)57-52(60-53)32-31-49-42-22-12-13-28-51(42)59-58(49)57/h1-34H
InChIKeySKTQMKKBAQUCSP-UHFFFAOYSA-N
MW778.98 g/mol
LogP17.23
Rot. Bonds4

About 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 130185838) has the molecular formula C58H34OS and a molecular weight of 778.98 g/mol. Its IUPAC name is 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID130185838
Molecular FormulaC58H34OS
Molecular Weight778.98 g/mol
Exact Mass778.23
IUPAC Name9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8c9ccccc9oc8c7c6c6ccccc56)c5ccccc45)c4ccccc34)c2)cc1
InChIInChI=1S/C58H34OS/c1-2-15-35(16-3-1)36-17-14-18-37(33-36)54-44-24-8-10-26-46(44)55(47-27-11-9-25-45(47)54)48-30-29-41(38-19-4-5-20-39(38)48)50-34-53-56(43-23-7-6-21-40(43)50)57-52(60-53)32-31-49-42-22-12-13-28-51(42)59-58(49)57/h1-34H
InChIKeySKTQMKKBAQUCSP-UHFFFAOYSA-N
XLogP17.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185899
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130185881
23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130186150
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
4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 122415610
4-[8-dibenzofuran-4-yl-10-(3-phenylphenyl)anthracen-1-yl]dibenzofuran
CID 155333147
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-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),16,18,20,23-undecaene
CID 130185488
5-[3-[10-naphthalen-1-yl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 163666366
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-3,24-dioxahexacyclo[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-undecaene
CID 130185420
6-[6-(10-phenylanthracen-9-yl)-9H-fluoren-2-yl]-23-oxa-9-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 130225327
1-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[4,5-b][1]benzofuran
CID 176743096
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560

Frequently Asked Questions

What is the IUPAC name of 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 130185838) is 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8c9ccccc9oc8c7c6c6ccccc56)c5ccccc45)c4ccccc34)c2)cc1.
What is the InChIKey of 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is SKTQMKKBAQUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34OS/c1-2-15-35(16-3-1)36-17-14-18-37(33-36)54-44-24-8-10-26-46(44)55(47-27-11-9-25-45(47)54)48-30-29-41(38-19-4-5-20-39(38)48)50-34-53-56(43-23-7-6-21-40(43)50)57-52(60-53)32-31-49-42-22-12-13-28-51(42)59-58(49)57/h1-34H.
What are the key properties of 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 778.98 g/mol, XLogP of 17.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 130185838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).