6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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

C52H30OS — CID 163727264

IUPAC6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7ccc8c9ccccc9sc8c7c56)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-38(36)50-41-16-5-3-14-39(41)48(40-15-4-6-17-42(40)50)33-22-20-31(21-23-33)35-25-28-44-46(30-35)53-45-29-26-34-24-27-43-37-13-7-8-19-47(37)54-52(43)49(34)51(44)45/h1-30H
InChIKeyFXJCMEFZUGTRRI-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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 (PubChem CID 163727264) 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]-9-oxa-23-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.

Molecular Properties

Compound Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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
PubChem CID163727264
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7ccc8c9ccccc9sc8c7c56)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-38(36)50-41-16-5-3-14-39(41)48(40-15-4-6-17-42(40)50)33-22-20-31(21-23-33)35-25-28-44-46(30-35)53-45-29-26-34-24-27-43-37-13-7-8-19-47(37)54-52(43)49(34)51(44)45/h1-30H
InChIKeyFXJCMEFZUGTRRI-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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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 with MolForge

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Related Compounds

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
9-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-oxa-23-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 130185766
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[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 130213049
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
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-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(22),18,20-undecaene
CID 130190512
3-(3,24-dithiahexacyclo[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-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 130186562
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
4-[10-(4-phenanthren-3-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265077
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
20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-12-oxa-23-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(22),18,20-undecaene
CID 130190476
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene;19-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,16-dithiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 163834300

Frequently Asked Questions

What is the IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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?
The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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 163727264) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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.
What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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?
The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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 is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7ccc8c9ccccc9sc8c7c56)cc4)c4ccccc34)cccc2c1.
What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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?
The InChIKey is FXJCMEFZUGTRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-12-36-32(10-1)11-9-18-38(36)50-41-16-5-3-14-39(41)48(40-15-4-6-17-42(40)50)33-22-20-31(21-23-33)35-25-28-44-46(30-35)53-45-29-26-34-24-27-43-37-13-7-8-19-47(37)54-52(43)49(34)51(44)45/h1-30H.
What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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?
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-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 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]-9-oxa-23-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 is sourced from PubChem (CID 163727264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).