4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole

C56H50N8S4 — CID 135250843

IUPAC4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)nc4)c4ccc5c(-c6ccc(C7=NC(C)(C)CS7)nc6)cc(-c6ccc(C7=NC(C)(C)CS7)nc6)c6ccc3c4c65)cn2)=N1
InChIInChI=1S/C56H50N8S4/c1-53(2)27-65-49(61-53)43-17-9-31(23-57-43)39-21-40(32-10-18-44(58-24-32)50-62-54(3,4)28-66-50)36-15-16-38-42(34-12-20-46(60-26-34)52-64-56(7,8)30-68-52)22-41(37-14-13-35(39)47(36)48(37)38)33-11-19-45(59-25-33)51-63-55(5,6)29-67-51/h9-26H,27-30H2,1-8H3
InChIKeyKRNZKZMDDRLUPD-UHFFFAOYSA-N
MW963.34 g/mol
LogP13.92
Rot. Bonds8

About 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole

4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole (PubChem CID 135250843) has the molecular formula C56H50N8S4 and a molecular weight of 963.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole
PubChem CID135250843
Molecular FormulaC56H50N8S4
Molecular Weight963.34 g/mol
Exact Mass962.30
IUPAC Name4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)nc4)c4ccc5c(-c6ccc(C7=NC(C)(C)CS7)nc6)cc(-c6ccc(C7=NC(C)(C)CS7)nc6)c6ccc3c4c65)cn2)=N1
InChIInChI=1S/C56H50N8S4/c1-53(2)27-65-49(61-53)43-17-9-31(23-57-43)39-21-40(32-10-18-44(58-24-32)50-62-54(3,4)28-66-50)36-15-16-38-42(34-12-20-46(60-26-34)52-64-56(7,8)30-68-52)22-41(37-14-13-35(39)47(36)48(37)38)33-11-19-45(59-25-33)51-63-55(5,6)29-67-51/h9-26H,27-30H2,1-8H3
InChIKeyKRNZKZMDDRLUPD-UHFFFAOYSA-N
XLogP13.92
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.34
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole?
The IUPAC name of 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole (CID 135250843) is 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole.
What is the SMILES notation for 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole?
The canonical SMILES for 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole is CC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)nc4)c4ccc5c(-c6ccc(C7=NC(C)(C)CS7)nc6)cc(-c6ccc(C7=NC(C)(C)CS7)nc6)c6ccc3c4c65)cn2)=N1.
What is the InChIKey of 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole?
The InChIKey is KRNZKZMDDRLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N8S4/c1-53(2)27-65-49(61-53)43-17-9-31(23-57-43)39-21-40(32-10-18-44(58-24-32)50-62-54(3,4)28-66-50)36-15-16-38-42(34-12-20-46(60-26-34)52-64-56(7,8)30-68-52)22-41(37-14-13-35(39)47(36)48(37)38)33-11-19-45(59-25-33)51-63-55(5,6)29-67-51/h9-26H,27-30H2,1-8H3.
What are the key properties of 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole?
4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole has a molecular weight of 963.34 g/mol, XLogP of 13.92, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole is sourced from PubChem (CID 135250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).