4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole

C44H26S2 — CID 174255511

IUPAC4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4c(cc3s2)sc2ccccc24)cc1
InChIInChI=1S/C44H26S2/c1-2-14-28(15-3-1)38-25-36-39(46-38)26-40-43(35-22-10-11-24-37(35)45-40)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/h1-26H
InChIKeyQNXUCDZWBVDQQI-UHFFFAOYSA-N
MW618.83 g/mol
LogP13.73
Rot. Bonds3

About 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole

4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole (PubChem CID 174255511) has the molecular formula C44H26S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole.

Molecular Properties

Compound Name4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
PubChem CID174255511
Molecular FormulaC44H26S2
Molecular Weight618.83 g/mol
Exact Mass618.15
IUPAC Name4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4c(cc3s2)sc2ccccc24)cc1
InChIInChI=1S/C44H26S2/c1-2-14-28(15-3-1)38-25-36-39(46-38)26-40-43(35-22-10-11-24-37(35)45-40)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/h1-26H
InChIKeyQNXUCDZWBVDQQI-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 513.73
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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
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
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
CID 59195925
4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
CID 176743888
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122427490
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
CID 176742695
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
18-(10-naphthalen-1-ylanthracen-9-yl)-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-undecaene
CID 163504489
17-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130186398
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284

Frequently Asked Questions

What is the IUPAC name of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole?
The IUPAC name of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole (CID 174255511) is 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole.
What is the SMILES notation for 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole?
The canonical SMILES for 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole is c1ccc(-c2cc3c(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4c(cc3s2)sc2ccccc24)cc1.
What is the InChIKey of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole?
The InChIKey is QNXUCDZWBVDQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S2/c1-2-14-28(15-3-1)38-25-36-39(46-38)26-40-43(35-22-10-11-24-37(35)45-40)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/h1-26H.
What are the key properties of 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole?
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole has a molecular weight of 618.83 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole is sourced from PubChem (CID 174255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).