8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122427185

IUPAC8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-11-30(12-3-1)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-21-20-31-26-32(18-19-33(31)27-35)34-23-25-43-42(28-34)41-24-22-29-10-4-5-13-36(29)46(41)47-43/h1-28H
InChIKeyCNXNOZWGLAGBQW-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122427185) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
PubChem CID122427185
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-11-30(12-3-1)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-21-20-31-26-32(18-19-33(31)27-35)34-23-25-43-42(28-34)41-24-22-29-10-4-5-13-36(29)46(41)47-43/h1-28H
InChIKeyCNXNOZWGLAGBQW-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

8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159959576
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
19-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130186364
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-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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(21),17,19,23-undecaene
CID 130190907
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
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-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 130188999
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674

Frequently Asked Questions

What is the IUPAC name of 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (CID 122427185) is 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)ccc4c3)c3ccccc23)cc1.
What is the InChIKey of 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The InChIKey is CNXNOZWGLAGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-11-30(12-3-1)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-21-20-31-26-32(18-19-33(31)27-35)34-23-25-43-42(28-34)41-24-22-29-10-4-5-13-36(29)46(41)47-43/h1-28H.
What are the key properties of 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
8-[6-(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 8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122427185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).