3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

C48H30S — CID 118503674

IUPAC3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)sc5cc7ccccc7cc56)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C48H30S/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)47-40-17-6-8-19-42(40)48(43-20-9-7-18-41(43)47)38-16-10-15-34(27-38)37-25-26-39-44-28-35-13-4-5-14-36(35)29-46(44)49-45(39)30-37/h1-30H
InChIKeyYXOUWIKHTVTYMJ-UHFFFAOYSA-N
MW638.84 g/mol
LogP14.18
Rot. Bonds4

About 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (PubChem CID 118503674) has the molecular formula C48H30S and a molecular weight of 638.84 g/mol. Its IUPAC name is 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
PubChem CID118503674
Molecular FormulaC48H30S
Molecular Weight638.84 g/mol
Exact Mass638.21
IUPAC Name3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)sc5cc7ccccc7cc56)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C48H30S/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)47-40-17-6-8-19-42(40)48(43-20-9-7-18-41(43)47)38-16-10-15-34(27-38)37-25-26-39-44-28-35-13-4-5-14-36(35)29-46(44)49-45(39)30-37/h1-30H
InChIKeyYXOUWIKHTVTYMJ-UHFFFAOYSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 514.18
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

3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
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
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-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
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
3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158571909
3-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;3-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;3-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;3-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 159620290
2-naphtho[2,3-b][1]benzothiol-3-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 142353458
4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188922
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (CID 118503674) is 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)sc5cc7ccccc7cc56)c4)c4ccccc34)cc2)cc1.
What is the InChIKey of 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?
The InChIKey is YXOUWIKHTVTYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30S/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)47-40-17-6-8-19-42(40)48(43-20-9-7-18-41(43)47)38-16-10-15-34(27-38)37-25-26-39-44-28-35-13-4-5-14-36(35)29-46(44)49-45(39)30-37/h1-30H.
What are the key properties of 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole has a molecular weight of 638.84 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 118503674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).