2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole

C49H38N4S2 — CID 135250102

IUPAC2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CS6)nc5)ccc34)cn2)=N1
InChIInChI=1S/C49H38N4S2/c1-47(2)27-54-45(52-47)42-21-16-32(25-50-42)29-13-18-34-31(23-29)15-20-38-37-19-14-30(33-17-22-43(51-26-33)46-53-48(3,4)28-55-46)24-41(37)49(44(34)38)39-11-7-5-9-35(39)36-10-6-8-12-40(36)49/h5-26H,27-28H2,1-4H3
InChIKeyBVWZKJVGRIMTPR-UHFFFAOYSA-N
MW747.00 g/mol
LogP11.85
Rot. Bonds4

About 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole

2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 135250102) has the molecular formula C49H38N4S2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
PubChem CID135250102
Molecular FormulaC49H38N4S2
Molecular Weight747.00 g/mol
Exact Mass746.25
IUPAC Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CS6)nc5)ccc34)cn2)=N1
InChIInChI=1S/C49H38N4S2/c1-47(2)27-54-45(52-47)42-21-16-32(25-50-42)29-13-18-34-31(23-29)15-20-38-37-19-14-30(33-17-22-43(51-26-33)46-53-48(3,4)28-55-46)24-41(37)49(44(34)38)39-11-7-5-9-35(39)36-10-6-8-12-40(36)49/h5-26H,27-28H2,1-4H3
InChIKeyBVWZKJVGRIMTPR-UHFFFAOYSA-N
XLogP11.85
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.00
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole (CID 135250102) is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CS6)nc5)ccc34)cn2)=N1.
What is the InChIKey of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is BVWZKJVGRIMTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4S2/c1-47(2)27-54-45(52-47)42-21-16-32(25-50-42)29-13-18-34-31(23-29)15-20-38-37-19-14-30(33-17-22-43(51-26-33)46-53-48(3,4)28-55-46)24-41(37)49(44(34)38)39-11-7-5-9-35(39)36-10-6-8-12-40(36)49/h5-26H,27-28H2,1-4H3.
What are the key properties of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole?
2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 747.00 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 135250102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).