6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

C52H30OS — CID 163727262

IUPAC6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7cc8c(cc7c56)oc5ccccc58)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/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)34-24-26-43-49(29-34)54-48-27-25-35-28-45-37-13-7-8-19-46(37)53-47(45)30-44(35)52(43)48/h1-30H
InChIKeyKHDBPUUEQADUSW-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (PubChem CID 163727262) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
PubChem CID163727262
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7cc8c(cc7c56)oc5ccccc58)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/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)34-24-26-43-49(29-34)54-48-27-25-35-28-45-37-13-7-8-19-46(37)53-47(45)30-44(35)52(43)48/h1-30H
InChIKeyKHDBPUUEQADUSW-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'}

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Related Compounds

6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-22-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130185771
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17,19,21,23-undecaene
CID 130185647
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426272
20-(10-naphthalen-1-ylanthracen-9-yl)-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190396
9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[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 130185643
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 122415581
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190567
18-(10-naphthalen-1-ylanthracen-9-yl)-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-undecaene
CID 163504489
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122426263
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
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
7-[4-(10-dibenzofuran-1-ylanthracen-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 130185863

Frequently Asked Questions

What is the IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (CID 163727262) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7cc8c(cc7c56)oc5ccccc58)cc4)c4ccccc34)cccc2c1.
What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The InChIKey is KHDBPUUEQADUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/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)34-24-26-43-49(29-34)54-48-27-25-35-28-45-37-13-7-8-19-46(37)53-47(45)30-44(35)52(43)48/h1-30H.
What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 163727262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).