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

C48H28OS — CID 129119884

IUPAC6-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7c8ccccc8sc7c56)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C48H28OS/c1-2-12-33-30(10-1)11-9-18-35(33)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)31-22-20-29(21-23-31)32-24-25-41-43(28-32)49-42-27-26-40-34-13-7-8-19-44(34)50-48(40)47(41)42/h1-28H
InChIKeyDYBXNYACWYMSSS-UHFFFAOYSA-N
MW652.82 g/mol
LogP14.41
Rot. Bonds3

About 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

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 (PubChem CID 129119884) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID129119884
Molecular FormulaC48H28OS
Molecular Weight652.82 g/mol
Exact Mass652.19
IUPAC Name6-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7c8ccccc8sc7c56)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C48H28OS/c1-2-12-33-30(10-1)11-9-18-35(33)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)31-22-20-29(21-23-31)32-24-25-41-43(28-32)49-42-27-26-40-34-13-7-8-19-44(34)50-48(40)47(41)42/h1-28H
InChIKeyDYBXNYACWYMSSS-UHFFFAOYSA-N
XLogP14.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 514.41
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]-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
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
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
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
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
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
2-[4-[3-(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-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
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
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
3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
CID 122426185
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)oc5ccc7c8ccccc8sc7c56)cc4)c4ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is DYBXNYACWYMSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-12-33-30(10-1)11-9-18-35(33)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)31-22-20-29(21-23-31)32-24-25-41-43(28-32)49-42-27-26-40-34-13-7-8-19-44(34)50-48(40)47(41)42/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 652.82 g/mol, XLogP of 14.41, 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-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 is sourced from PubChem (CID 129119884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).