1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene

C44H28S — CID 174292374

IUPAC1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H28S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H
InChIKeyZWAANHSPNRHNHN-UHFFFAOYSA-N
MW588.78 g/mol
LogP13.03
Rot. Bonds4

About 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene

1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 174292374) has the molecular formula C44H28S and a molecular weight of 588.78 g/mol. Its IUPAC name is 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
PubChem CID174292374
Molecular FormulaC44H28S
Molecular Weight588.78 g/mol
Exact Mass588.19
IUPAC Name1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H28S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H
InChIKeyZWAANHSPNRHNHN-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 513.03
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-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
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
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
2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
CID 174292368
6-[3-(10-phenylanthracen-9-yl)phenyl]-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 122426392
17-[10-(4-phenylnaphthalen-1-yl)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(19),15,17-nonaene
CID 122425970
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
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene (CID 174292374) is 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The InChIKey is ZWAANHSPNRHNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H.
What are the key properties of 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene?
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 588.78 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 174292374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).