21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C52H30OS — CID 130185681

IUPAC21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8sc9ccccc9c87)c6c6ccccc56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-34-29-35(26-21-31(34)11-1)49-40-17-7-5-15-38(40)48(39-16-6-8-18-41(39)49)33-24-22-32(23-25-33)44-30-45-50(37-14-4-3-13-36(37)44)43-27-28-47-51(52(43)53-45)42-19-9-10-20-46(42)54-47/h1-30H
InChIKeyRSOGDUYPKWVMFI-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 130185681) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
PubChem CID130185681
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8sc9ccccc9c87)c6c6ccccc56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-34-29-35(26-21-31(34)11-1)49-40-17-7-5-15-38(40)48(39-16-6-8-18-41(39)49)33-24-22-32(23-25-33)44-30-45-50(37-14-4-3-13-36(37)44)43-27-28-47-51(52(43)53-45)42-19-9-10-20-46(42)54-47/h1-30H
InChIKeyRSOGDUYPKWVMFI-UHFFFAOYSA-N
XLogP15.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185860
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186309
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190593
18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 130185790
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
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
17-[4-(10-phenylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185611
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190455
9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188657
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
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

Frequently Asked Questions

What is the IUPAC name of 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 130185681) is 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8sc9ccccc9c87)c6c6ccccc56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The InChIKey is RSOGDUYPKWVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-12-34-29-35(26-21-31(34)11-1)49-40-17-7-5-15-38(40)48(39-16-6-8-18-41(39)49)33-24-22-32(23-25-33)44-30-45-50(37-14-4-3-13-36(37)44)43-27-28-47-51(52(43)53-45)42-19-9-10-20-46(42)54-47/h1-30H.
What are the key properties of 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130185681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).