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

C46H26OS — CID 130190401

IUPAC7-(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
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc2c13
InChIInChI=1S/C46H26OS/c1-2-12-29-26-42-39(24-28(29)11-1)45-41(48-42)23-21-37-38-25-30(20-22-40(38)47-46(37)45)43-33-15-5-7-17-35(33)44(36-18-8-6-16-34(36)43)32-19-9-13-27-10-3-4-14-31(27)32/h1-26H
InChIKeyNMNOJUBBZQTLKJ-UHFFFAOYSA-N
MW626.78 g/mol
LogP13.90
Rot. Bonds2

About 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

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 (PubChem CID 130190401) has the molecular formula C46H26OS and a molecular weight of 626.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID130190401
Molecular FormulaC46H26OS
Molecular Weight626.78 g/mol
Exact Mass626.17
IUPAC Name7-(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
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc2c13
InChIInChI=1S/C46H26OS/c1-2-12-29-26-42-39(24-28(29)11-1)45-41(48-42)23-21-37-38-25-30(20-22-40(38)47-46(37)45)43-33-15-5-7-17-35(33)44(36-18-8-6-16-34(36)43)32-19-9-13-27-10-3-4-14-31(27)32/h1-26H
InChIKeyNMNOJUBBZQTLKJ-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-(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
8-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 90433778
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
18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130185790
8-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 146651930
16-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415767
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568839
2-(10-naphthalen-1-ylanthracen-9-yl)-8-tetraphenylen-2-yldibenzofuran;4-(10-naphthalen-1-ylanthracen-9-yl)-6-tetraphenylen-2-yldibenzofuran;2-(10-naphthalen-1-ylanthracen-9-yl)-8-tetraphenylen-2-yldibenzothiophene
CID 157382854
4-(3-methyl-10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)dibenzofuran
CID 163667165
17-(10-naphthalen-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415718
8-[2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran
CID 174293136
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)sc1ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc2c13.
What is the InChIKey of 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?
The InChIKey is NMNOJUBBZQTLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26OS/c1-2-12-29-26-42-39(24-28(29)11-1)45-41(48-42)23-21-37-38-25-30(20-22-40(38)47-46(37)45)43-33-15-5-7-17-35(33)44(36-18-8-6-16-34(36)43)32-19-9-13-27-10-3-4-14-31(27)32/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).