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

C46H28S — CID 176777531

IUPAC1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c1
InChIInChI=1S/C46H28S/c1-2-12-30-25-34(24-23-29(30)11-1)31-15-9-16-35(26-31)44-36-17-5-7-19-38(36)45(39-20-8-6-18-37(39)44)40-21-10-22-42-46(40)41-27-32-13-3-4-14-33(32)28-43(41)47-42/h1-28H
InChIKeyNXNRDGXVPHFWNG-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

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

1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 176777531) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID176777531
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c1
InChIInChI=1S/C46H28S/c1-2-12-30-25-34(24-23-29(30)11-1)31-15-9-16-35(26-31)44-36-17-5-7-19-38(36)45(39-20-8-6-18-37(39)44)40-21-10-22-42-46(40)41-27-32-13-3-4-14-33(32)28-43(41)47-42/h1-28H
InChIKeyNXNRDGXVPHFWNG-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

5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
CID 176745123
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427490
2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-7-[5-[3-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)phenyl]naphthalen-2-yl]naphtho[2,3-b][1]benzothiole
CID 134420415

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 176777531) is 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c1.
What is the InChIKey of 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is NXNRDGXVPHFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-12-30-25-34(24-23-29(30)11-1)31-15-9-16-35(26-31)44-36-17-5-7-19-38(36)45(39-20-8-6-18-37(39)44)40-21-10-22-42-46(40)41-27-32-13-3-4-14-33(32)28-43(41)47-42/h1-28H.
What are the key properties of 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-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 1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 176777531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).