4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran

C46H26O2S — CID 174254661

IUPAC4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1
InChIInChI=1S/C46H26O2S/c1-2-12-27(13-3-1)38-25-36-39(48-38)26-40-45(34-19-8-10-20-37(34)47-40)46(36)44-32-17-6-4-15-30(32)43(31-16-5-7-18-33(31)44)28-22-23-42-35(24-28)29-14-9-11-21-41(29)49-42/h1-26H
InChIKeySTRUBJYBFUSHCS-UHFFFAOYSA-N
MW642.78 g/mol
LogP14.01
Rot. Bonds3

About 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran

4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran (PubChem CID 174254661) has the molecular formula C46H26O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran.

Molecular Properties

Compound Name4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
PubChem CID174254661
Molecular FormulaC46H26O2S
Molecular Weight642.78 g/mol
Exact Mass642.17
IUPAC Name4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1
InChIInChI=1S/C46H26O2S/c1-2-12-27(13-3-1)38-25-36-39(48-38)26-40-45(34-19-8-10-20-37(34)47-40)46(36)44-32-17-6-4-15-30(32)43(31-16-5-7-18-33(31)44)28-22-23-42-35(24-28)29-14-9-11-21-41(29)49-42/h1-26H
InChIKeySTRUBJYBFUSHCS-UHFFFAOYSA-N
XLogP14.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-dibenzothiophen-2-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306851
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185550
12-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122415855
2-(10-phenylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 155312586
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
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
7-(10-dibenzothiophen-2-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 153314387
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-dibenzothiophen-2-yl-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170301810
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylaniline
CID 164744697

Frequently Asked Questions

What is the IUPAC name of 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran?
The IUPAC name of 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran (CID 174254661) is 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran.
What is the SMILES notation for 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran?
The canonical SMILES for 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran is c1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1.
What is the InChIKey of 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran?
The InChIKey is STRUBJYBFUSHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2S/c1-2-12-27(13-3-1)38-25-36-39(48-38)26-40-45(34-19-8-10-20-37(34)47-40)46(36)44-32-17-6-4-15-30(32)43(31-16-5-7-18-33(31)44)28-22-23-42-35(24-28)29-14-9-11-21-41(29)49-42/h1-26H.
What are the key properties of 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran?
4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran has a molecular weight of 642.78 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran is sourced from PubChem (CID 174254661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).