5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole

C42H26S — CID 122426465

IUPAC5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-32-16-6-8-18-34(32)41(35-19-9-7-17-33(35)40)37-26-39-42(31-15-5-4-14-30(31)37)36-20-10-11-21-38(36)43-39/h1-26H
InChIKeyUZXBTGVBAVIPNT-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole

5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 122426465) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
PubChem CID122426465
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-32-16-6-8-18-34(32)41(35-19-9-7-17-33(35)40)37-26-39-42(31-15-5-4-14-30(31)37)36-20-10-11-21-38(36)43-39/h1-26H
InChIKeyUZXBTGVBAVIPNT-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
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

12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186355
6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 177264953
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472088
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
17-[4-(10-phenylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185611
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117

Frequently Asked Questions

What is the IUPAC name of 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (CID 122426465) is 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5ccccc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The InChIKey is UZXBTGVBAVIPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)40-32-16-6-8-18-34(32)41(35-19-9-7-17-33(35)40)37-26-39-42(31-15-5-4-14-30(31)37)36-20-10-11-21-38(36)43-39/h1-26H.
What are the key properties of 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122426465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).