5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole

C42H26N4OS — CID 121297822

IUPAC5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole
SMILESc1ccc(-c2cccc(-c3ccc4c(-c5ccnc(-c6cncs6)c5)c5ccccc5c(-c5ccnc(-c6cnco6)c5)c4c3)c2)cc1
InChIInChI=1S/C42H26N4OS/c1-2-7-27(8-3-1)28-9-6-10-29(19-28)30-13-14-35-36(20-30)42(31-15-17-45-37(21-31)39-23-43-25-47-39)34-12-5-4-11-33(34)41(35)32-16-18-46-38(22-32)40-24-44-26-48-40/h1-26H
InChIKeyCZRLWSIHGCRAIQ-UHFFFAOYSA-N
MW634.76 g/mol
LogP11.23
Rot. Bonds6

About 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole

5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole (PubChem CID 121297822) has the molecular formula C42H26N4OS and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole
PubChem CID121297822
Molecular FormulaC42H26N4OS
Molecular Weight634.76 g/mol
Exact Mass634.18
IUPAC Name5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole
SMILESc1ccc(-c2cccc(-c3ccc4c(-c5ccnc(-c6cncs6)c5)c5ccccc5c(-c5ccnc(-c6cnco6)c5)c4c3)c2)cc1
InChIInChI=1S/C42H26N4OS/c1-2-7-27(8-3-1)28-9-6-10-29(19-28)30-13-14-35-36(20-30)42(31-15-17-45-37(21-31)39-23-43-25-47-39)34-12-5-4-11-33(34)41(35)32-16-18-46-38(22-32)40-24-44-26-48-40/h1-26H
InChIKeyCZRLWSIHGCRAIQ-UHFFFAOYSA-N
XLogP11.23
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The IUPAC name of 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole (CID 121297822) is 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The canonical SMILES for 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole is c1ccc(-c2cccc(-c3ccc4c(-c5ccnc(-c6cncs6)c5)c5ccccc5c(-c5ccnc(-c6cnco6)c5)c4c3)c2)cc1.
What is the InChIKey of 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The InChIKey is CZRLWSIHGCRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4OS/c1-2-7-27(8-3-1)28-9-6-10-29(19-28)30-13-14-35-36(20-30)42(31-15-17-45-37(21-31)39-23-43-25-47-39)34-12-5-4-11-33(34)41(35)32-16-18-46-38(22-32)40-24-44-26-48-40/h1-26H.
What are the key properties of 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole has a molecular weight of 634.76 g/mol, XLogP of 11.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-phenylphenyl)-10-[2-(1,3-thiazol-5-yl)-4-pyridinyl]anthracen-9-yl]-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 121297822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).