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

C42H24OS — CID 118503667

IUPAC2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2cc3c(cc2c1)sc1cc(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)ccc13
InChIInChI=1S/C42H24OS/c1-2-10-26-23-40-36(21-25(26)9-1)30-19-17-28(24-39(30)44-40)42-33-14-5-3-12-31(33)41(32-13-4-6-15-34(32)42)27-18-20-38-35(22-27)29-11-7-8-16-37(29)43-38/h1-24H
InChIKeyUJWZQUSNUWOMCZ-UHFFFAOYSA-N
MW576.72 g/mol
LogP12.75
Rot. Bonds2

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

2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran (PubChem CID 118503667) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
PubChem CID118503667
Molecular FormulaC42H24OS
Molecular Weight576.72 g/mol
Exact Mass576.15
IUPAC Name2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2cc3c(cc2c1)sc1cc(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)ccc13
InChIInChI=1S/C42H24OS/c1-2-10-26-23-40-36(21-25(26)9-1)30-19-17-28(24-39(30)44-40)42-33-14-5-3-12-31(33)41(32-13-4-6-15-34(32)42)27-18-20-38-35(22-27)29-11-7-8-16-37(29)43-38/h1-24H
InChIKeyUJWZQUSNUWOMCZ-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

2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
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
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
2-(10-phenanthren-3-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 158713118
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-22-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130185771
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
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
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525

Frequently Asked Questions

What is the IUPAC name of 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran (CID 118503667) is 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran is c1ccc2cc3c(cc2c1)sc1cc(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)ccc13.
What is the InChIKey of 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran?
The InChIKey is UJWZQUSNUWOMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-10-26-23-40-36(21-25(26)9-1)30-19-17-28(24-39(30)44-40)42-33-14-5-3-12-31(33)41(32-13-4-6-15-34(32)42)27-18-20-38-35(22-27)29-11-7-8-16-37(29)43-38/h1-24H.
What are the key properties of 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran?
2-(10-naphtho[2,3-b][1]benzothiol-3-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 2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 118503667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).