10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122426637

IUPAC10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4cccc5c4sc4c6ccccc6ccc54)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-14-30(15-3-1)43-36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)42-28-32(27-31-16-5-6-17-33(31)42)35-23-12-24-40-41-26-25-29-13-4-7-18-34(29)45(41)47-46(35)40/h1-28H
InChIKeyHFIYYKXHXCATIA-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122426637) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
PubChem CID122426637
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4cccc5c4sc4c6ccccc6ccc54)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-14-30(15-3-1)43-36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)42-28-32(27-31-16-5-6-17-33(31)42)35-23-12-24-40-41-26-25-29-13-4-7-18-34(29)45(41)47-46(35)40/h1-28H
InChIKeyHFIYYKXHXCATIA-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 130189041
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658
9-(6-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene
CID 123682471
4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene;3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;4-[3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene;4-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;3-[3-(10-phenylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzothiophene;3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158343256
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole
CID 177072116
3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156657
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188954

Frequently Asked Questions

What is the IUPAC name of 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (CID 122426637) is 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3cc(-c4cccc5c4sc4c6ccccc6ccc54)cc4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The InChIKey is HFIYYKXHXCATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-14-30(15-3-1)43-36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)42-28-32(27-31-16-5-6-17-33(31)42)35-23-12-24-40-41-26-25-29-13-4-7-18-34(29)45(41)47-46(35)40/h1-28H.
What are the key properties of 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole has a molecular weight of 612.80 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122426637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).