4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran

C44H28OS — CID 174255585

IUPAC4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
SMILESC1=C(c2c3ccccc3c(-c3c4cc(-c5ccccc5)sc4cc4oc5ccccc5c34)c3ccccc23)c2ccccc2CC1
InChIInChI=1S/C44H28OS/c1-2-14-28(15-3-1)39-25-36-40(46-39)26-38-43(35-22-10-11-24-37(35)45-38)44(36)42-33-20-8-6-18-31(33)41(32-19-7-9-21-34(32)42)30-23-12-16-27-13-4-5-17-29(27)30/h1-11,13-15,17-26H,12,16H2
InChIKeyVNWREZZURISMSV-UHFFFAOYSA-N
MW604.77 g/mol
LogP12.82
Rot. Bonds3

About 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran

4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran (PubChem CID 174255585) has the molecular formula C44H28OS and a molecular weight of 604.77 g/mol. Its IUPAC name is 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran.

Molecular Properties

Compound Name4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
PubChem CID174255585
Molecular FormulaC44H28OS
Molecular Weight604.77 g/mol
Exact Mass604.19
IUPAC Name4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
SMILESC1=C(c2c3ccccc3c(-c3c4cc(-c5ccccc5)sc4cc4oc5ccccc5c34)c3ccccc23)c2ccccc2CC1
InChIInChI=1S/C44H28OS/c1-2-14-28(15-3-1)39-25-36-40(46-39)26-38-43(35-22-10-11-24-37(35)45-38)44(36)42-33-20-8-6-18-31(33)41(32-19-7-9-21-34(32)42)30-23-12-16-27-13-4-5-17-29(27)30/h1-11,13-15,17-26H,12,16H2
InChIKeyVNWREZZURISMSV-UHFFFAOYSA-N
XLogP12.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 512.82
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

11-[3-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 163923293
2-dibenzofuran-1-yl-4-(3,4-dihydrodibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 167182649
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
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425719
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
9-(3,4-dihydronaphthalen-1-yl)-10-naphthalen-1-ylanthracene;9-(3,4-dihydronaphthalen-1-yl)-10-phenanthren-9-ylanthracene;9-(3,4-dihydronaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 158707285
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
6-[10-(3-phenyldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 162140725
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
11-(10-dibenzofuran-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166897090
4-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
CID 174254661

Frequently Asked Questions

What is the IUPAC name of 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The IUPAC name of 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran (CID 174255585) is 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran.
What is the SMILES notation for 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The canonical SMILES for 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran is C1=C(c2c3ccccc3c(-c3c4cc(-c5ccccc5)sc4cc4oc5ccccc5c34)c3ccccc23)c2ccccc2CC1.
What is the InChIKey of 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The InChIKey is VNWREZZURISMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28OS/c1-2-14-28(15-3-1)39-25-36-40(46-39)26-38-43(35-22-10-11-24-37(35)45-38)44(36)42-33-20-8-6-18-31(33)41(32-19-7-9-21-34(32)42)30-23-12-16-27-13-4-5-17-29(27)30/h1-11,13-15,17-26H,12,16H2.
What are the key properties of 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran has a molecular weight of 604.77 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(3,4-dihydronaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran is sourced from PubChem (CID 174255585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).