2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole

C54H32S2 — CID 176745912

IUPAC2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
SMILESc1ccc(-c2c(-c3ccc4ccccc4c3)sc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4sc5ccccc5c4c23)cc1
InChIInChI=1S/C54H32S2/c1-2-16-35(17-3-1)49-52-47(56-53(49)39-29-27-34-15-5-7-19-37(34)31-39)32-45(54-51(52)44-24-12-13-25-46(44)55-54)50-42-22-10-8-20-40(42)48(41-21-9-11-23-43(41)50)38-28-26-33-14-4-6-18-36(33)30-38/h1-32H
InChIKeyWLTWVMDMHBWKAA-UHFFFAOYSA-N
MW744.98 g/mol
LogP16.55
Rot. Bonds4

About 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole

2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole (PubChem CID 176745912) has the molecular formula C54H32S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
PubChem CID176745912
Molecular FormulaC54H32S2
Molecular Weight744.98 g/mol
Exact Mass744.19
IUPAC Name2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
SMILESc1ccc(-c2c(-c3ccc4ccccc4c3)sc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4sc5ccccc5c4c23)cc1
InChIInChI=1S/C54H32S2/c1-2-16-35(17-3-1)49-52-47(56-53(49)39-29-27-34-15-5-7-19-37(34)31-39)32-45(54-51(52)44-24-12-13-25-46(44)55-54)50-42-22-10-8-20-40(42)48(41-21-9-11-23-43(41)50)38-28-26-33-14-4-6-18-36(33)30-38/h1-32H
InChIKeyWLTWVMDMHBWKAA-UHFFFAOYSA-N
XLogP16.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 516.55
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

12,16-bis(10-phenylanthracen-9-yl)-10,18-dithiaheptacyclo[15.11.0.02,14.03,11.04,9.019,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,19,21,23,25,27-tridecaene
CID 164817996
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176742970
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
CID 176742695
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
12-(10-naphthalen-2-ylanthracen-9-yl)-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190751
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
9-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186430
14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
7-(10-naphthalen-2-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,4-b][1]benzofuran
CID 176746291
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole?
The IUPAC name of 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole (CID 176745912) is 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole.
What is the SMILES notation for 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole?
The canonical SMILES for 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole is c1ccc(-c2c(-c3ccc4ccccc4c3)sc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4sc5ccccc5c4c23)cc1.
What is the InChIKey of 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole?
The InChIKey is WLTWVMDMHBWKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S2/c1-2-16-35(17-3-1)49-52-47(56-53(49)39-29-27-34-15-5-7-19-37(34)31-39)32-45(54-51(52)44-24-12-13-25-46(44)55-54)50-42-22-10-8-20-40(42)48(41-21-9-11-23-43(41)50)38-28-26-33-14-4-6-18-36(33)30-38/h1-32H.
What are the key properties of 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole?
2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole has a molecular weight of 744.98 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole is sourced from PubChem (CID 176745912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).