10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole

C40H24S — CID 155401269

IUPAC10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ccc5ccccc5c4c3c2)c1
InChIInChI=1S/C40H24S/c1-2-11-30-25(8-1)17-21-39-40(30)37-24-29(18-20-38(37)41-39)27-10-7-9-26(22-27)28-16-19-35-33-14-4-3-12-31(33)32-13-5-6-15-34(32)36(35)23-28/h1-24H
InChIKeyYVGVAHALKSHKMI-UHFFFAOYSA-N
MW536.70 g/mol
LogP12.00
Rot. Bonds2

About 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole

10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole (PubChem CID 155401269) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
PubChem CID155401269
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ccc5ccccc5c4c3c2)c1
InChIInChI=1S/C40H24S/c1-2-11-30-25(8-1)17-21-39-40(30)37-24-29(18-20-38(37)41-39)27-10-7-9-26(22-27)28-16-19-35-33-14-4-3-12-31(33)32-13-5-6-15-34(32)36(35)23-28/h1-24H
InChIKeyYVGVAHALKSHKMI-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

10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 118616526
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
5-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190837
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
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

Frequently Asked Questions

What is the IUPAC name of 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole (CID 155401269) is 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ccc5ccccc5c4c3c2)c1.
What is the InChIKey of 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is YVGVAHALKSHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-11-30-25(8-1)17-21-39-40(30)37-24-29(18-20-38(37)41-39)27-10-7-9-26(22-27)28-16-19-35-33-14-4-3-12-31(33)32-13-5-6-15-34(32)36(35)23-28/h1-24H.
What are the key properties of 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole?
10-(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 10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 155401269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).