6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole

C40H24S — CID 152839669

IUPAC6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1
InChIInChI=1S/C40H24S/c1-2-13-29-28(10-1)24-36(40-39(29)35-18-7-8-19-38(35)41-40)27-12-9-11-25(22-27)26-20-21-34-32-16-4-3-14-30(32)31-15-5-6-17-33(31)37(34)23-26/h1-24H
InChIKeySYMDYJRFDYFKRM-UHFFFAOYSA-N
MW536.70 g/mol
LogP12.00
Rot. Bonds2

About 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole

6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole (PubChem CID 152839669) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
PubChem CID152839669
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1
InChIInChI=1S/C40H24S/c1-2-13-29-28(10-1)24-36(40-39(29)35-18-7-8-19-38(35)41-40)27-12-9-11-25(22-27)26-20-21-34-32-16-4-3-14-30(32)31-15-5-6-17-33(31)37(34)23-26/h1-24H
InChIKeySYMDYJRFDYFKRM-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
N-(6-naphtho[2,1-b][1]benzothiol-6-ylnaphthalen-2-yl)-6-phenylnaphthalen-2-amine
CID 118616095
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90337097
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788

Frequently Asked Questions

What is the IUPAC name of 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole (CID 152839669) is 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1.
What is the InChIKey of 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is SYMDYJRFDYFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-13-29-28(10-1)24-36(40-39(29)35-18-7-8-19-38(35)41-40)27-12-9-11-25(22-27)26-20-21-34-32-16-4-3-14-30(32)31-15-5-6-17-33(31)37(34)23-26/h1-24H.
What are the key properties of 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole has a molecular weight of 536.70 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 152839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).