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

C52H30OS — CID 130185647

IUPAC7-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(ccc7c8cc9c(cc8sc67)oc6ccccc69)c5)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-39(36)51-42-16-5-3-14-40(42)50(41-15-4-6-17-43(41)51)33-22-20-31(21-23-33)34-24-26-37-35(28-34)25-27-44-46-29-45-38-13-7-8-19-47(38)53-48(45)30-49(46)54-52(37)44/h1-30H
InChIKeyRGLGBLNVBCGNDI-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 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

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 (PubChem CID 130185647) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID130185647
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name7-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(ccc7c8cc9c(cc8sc67)oc6ccccc69)c5)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-39(36)51-42-16-5-3-14-40(42)50(41-15-4-6-17-43(41)51)33-22-20-31(21-23-33)34-24-26-37-35(28-34)25-27-44-46-29-45-38-13-7-8-19-47(38)53-48(45)30-49(46)54-52(37)44/h1-30H
InChIKeyRGLGBLNVBCGNDI-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-[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
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
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
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
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
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
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-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12,16-dioxahexacyclo[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 130185438
7-(10-naphthalen-1-ylanthracen-9-yl)-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 122425860
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 129119884
7-[3-(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 122415788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(ccc7c8cc9c(cc8sc67)oc6ccccc69)c5)cc4)c4ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is RGLGBLNVBCGNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-39(36)51-42-16-5-3-14-40(42)50(41-15-4-6-17-43(41)51)33-22-20-31(21-23-33)34-24-26-37-35(28-34)25-27-44-46-29-45-38-13-7-8-19-47(38)53-48(45)30-49(46)54-52(37)44/h1-30H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130185647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).