5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122425735

IUPAC5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cc4c5ccccc5sc4c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C46H28S/c1-2-13-30-26-32(25-24-29(30)12-1)31-14-11-15-33(27-31)44-36-18-4-6-20-38(36)45(39-21-7-5-19-37(39)44)41-28-42-35-17-9-10-23-43(35)47-46(42)40-22-8-3-16-34(40)41/h1-28H
InChIKeyGTRFFPNKJIJWSI-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole

5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122425735) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
PubChem CID122425735
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cc4c5ccccc5sc4c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C46H28S/c1-2-13-30-26-32(25-24-29(30)12-1)31-14-11-15-33(27-31)44-36-18-4-6-20-38(36)45(39-21-7-5-19-37(39)44)41-28-42-35-17-9-10-23-43(35)47-46(42)40-22-8-3-16-34(40)41/h1-28H
InChIKeyGTRFFPNKJIJWSI-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

14-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190792
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186367
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-(10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 159764501
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 167022334
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176744236
5-(9-naphthalen-2-ylchrysen-3-yl)naphtho[1,2-b][1]benzothiole;5-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole;5-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiole;5-[4-(3-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole;5-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159374345
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121

Frequently Asked Questions

What is the IUPAC name of 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole (CID 122425735) is 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole is c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cc4c5ccccc5sc4c4ccccc34)c3ccccc23)c1.
What is the InChIKey of 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole?
The InChIKey is GTRFFPNKJIJWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-13-30-26-32(25-24-29(30)12-1)31-14-11-15-33(27-31)44-36-18-4-6-20-38(36)45(39-21-7-5-19-37(39)44)41-28-42-35-17-9-10-23-43(35)47-46(42)40-22-8-3-16-34(40)41/h1-28H.
What are the key properties of 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole?
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-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 5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).