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

C46H26OS — CID 130190396

IUPAC20-(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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5oc6cc7sc8ccc9ccccc9c8c7cc6c5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C46H26OS/c1-3-13-30-27(10-1)12-9-19-32(30)45-35-17-7-5-15-33(35)44(34-16-6-8-18-36(34)45)29-20-22-40-37(24-29)38-25-39-43(26-41(38)47-40)48-42-23-21-28-11-2-4-14-31(28)46(39)42/h1-26H
InChIKeyMYHQIOZEBNQFNY-UHFFFAOYSA-N
MW626.78 g/mol
LogP13.90
Rot. Bonds2

About 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

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 (PubChem CID 130190396) has the molecular formula C46H26OS and a molecular weight of 626.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-(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
PubChem CID130190396
Molecular FormulaC46H26OS
Molecular Weight626.78 g/mol
Exact Mass626.17
IUPAC Name20-(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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5oc6cc7sc8ccc9ccccc9c8c7cc6c5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C46H26OS/c1-3-13-30-27(10-1)12-9-19-32(30)45-35-17-7-5-15-33(35)44(34-16-6-8-18-36(34)45)29-20-22-40-37(24-29)38-25-39-43(26-41(38)47-40)48-42-23-21-28-11-2-4-14-31(28)46(39)42/h1-26H
InChIKeyMYHQIOZEBNQFNY-UHFFFAOYSA-N
XLogP13.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 513.90
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

20-[4-(10-phenylanthracen-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(22),18,20,23-undecaene
CID 130190509
18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190380
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-(10-naphthalen-1-ylanthracen-9-yl)-3-oxa-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaene
CID 130190401
9-[3-(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 130185660
3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
CID 122425780
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
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185736
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene;18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-22-oxa-12-thiahexacyclo[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;19-[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(22),18,20-undecaene
CID 160705801
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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 122427142
6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran
CID 176743908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc5oc6cc7sc8ccc9ccccc9c8c7cc6c5c4)c4ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is MYHQIOZEBNQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26OS/c1-3-13-30-27(10-1)12-9-19-32(30)45-35-17-7-5-15-33(35)44(34-16-6-8-18-36(34)45)29-20-22-40-37(24-29)38-25-39-43(26-41(38)47-40)48-42-23-21-28-11-2-4-14-31(28)46(39)42/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 626.78 g/mol, XLogP of 13.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130190396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).