6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

C42H26S — CID 122426050

IUPAC6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5cc5c4sc4ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)39-33-17-6-8-19-35(33)40(36-20-9-7-18-34(36)39)41-31-15-5-4-14-30(31)26-37-32-16-10-11-21-38(32)43-42(37)41/h1-26H
InChIKeyQHFZBDAYYCCHGW-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 122426050) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID122426050
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5cc5c4sc4ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)39-33-17-6-8-19-35(33)40(36-20-9-7-18-34(36)39)41-31-15-5-4-14-30(31)26-37-32-16-10-11-21-38(32)43-42(37)41/h1-26H
InChIKeyQHFZBDAYYCCHGW-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

6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213022
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
6-phenyl-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 168759181
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
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
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
18-[3-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213026
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 122426050) is 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5cc5c4sc4ccccc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is QHFZBDAYYCCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)39-33-17-6-8-19-35(33)40(36-20-9-7-18-34(36)39)41-31-15-5-4-14-30(31)26-37-32-16-10-11-21-38(32)43-42(37)41/h1-26H.
What are the key properties of 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-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 6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 122426050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).