3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran

C42H24OS — CID 122425780

IUPAC3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1sc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc3c12
InChIInChI=1S/C42H24OS/c1-2-10-28-25(9-1)18-22-39-42(28)35-23-26(19-21-38(35)44-39)40-31-12-3-5-14-33(31)41(34-15-6-4-13-32(34)40)27-17-20-30-29-11-7-8-16-36(29)43-37(30)24-27/h1-24H
InChIKeyWORSXQAEYVDQKL-UHFFFAOYSA-N
MW576.72 g/mol
LogP12.75
Rot. Bonds2

About 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran

3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran (PubChem CID 122425780) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
PubChem CID122425780
Molecular FormulaC42H24OS
Molecular Weight576.72 g/mol
Exact Mass576.15
IUPAC Name3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1sc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc3c12
InChIInChI=1S/C42H24OS/c1-2-10-28-25(9-1)18-22-39-42(28)35-23-26(19-21-38(35)44-39)40-31-12-3-5-14-33(31)41(34-15-6-4-13-32(34)40)27-17-20-30-29-11-7-8-16-36(29)43-37(30)24-27/h1-24H
InChIKeyWORSXQAEYVDQKL-UHFFFAOYSA-N
XLogP12.75
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 512.75
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

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
6-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314424
2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
CID 163780356
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
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-anthracen-9-yl-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130212682
17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-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 174266166
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
3-[10-(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-undecaen-20-yl)anthracen-9-yl]dibenzofuran
CID 163733044
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[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
CID 130190952
19-(10-dibenzothiophen-2-ylanthracen-9-yl)-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190330
18-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163937512

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran (CID 122425780) is 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran is c1ccc2c(c1)ccc1sc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc3c12.
What is the InChIKey of 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran?
The InChIKey is WORSXQAEYVDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-10-28-25(9-1)18-22-39-42(28)35-23-26(19-21-38(35)44-39)40-31-12-3-5-14-33(31)41(34-15-6-4-13-32(34)40)27-17-20-30-29-11-7-8-16-36(29)43-37(30)24-27/h1-24H.
What are the key properties of 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran?
3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran has a molecular weight of 576.72 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 122425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).