9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C47H29N3S2 — CID 126614362

IUPAC9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1
InChIInChI=1S/C47H29N3S2/c1-3-9-28(10-4-1)39-27-40(34-17-21-37-38-24-31-13-7-8-14-32(31)25-43(38)51-42(37)26-34)49-46(48-39)35-18-20-36-33(23-35)16-15-29-19-22-41-45(44(29)36)50-47(52-41)30-11-5-2-6-12-30/h1-27,47,50H
InChIKeyXHLYKHFYTSJIPK-UHFFFAOYSA-N
MW699.90 g/mol
LogP13.52
Rot. Bonds4

About 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614362) has the molecular formula C47H29N3S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126614362
Molecular FormulaC47H29N3S2
Molecular Weight699.90 g/mol
Exact Mass699.18
IUPAC Name9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1
InChIInChI=1S/C47H29N3S2/c1-3-9-28(10-4-1)39-27-40(34-17-21-37-38-24-31-13-7-8-14-32(31)25-43(38)51-42(37)26-34)49-46(48-39)35-18-20-36-33(23-35)16-15-29-19-22-41-45(44(29)36)50-47(52-41)30-11-5-2-6-12-30/h1-27,47,50H
InChIKeyXHLYKHFYTSJIPK-UHFFFAOYSA-N
XLogP13.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614561
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365455
2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 155108526
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614289
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453324
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
CID 145202412

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 126614362) is 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1.
What is the InChIKey of 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is XHLYKHFYTSJIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2/c1-3-9-28(10-4-1)39-27-40(34-17-21-37-38-24-31-13-7-8-14-32(31)25-43(38)51-42(37)26-34)49-46(48-39)35-18-20-36-33(23-35)16-15-29-19-22-41-45(44(29)36)50-47(52-41)30-11-5-2-6-12-30/h1-27,47,50H.
What are the key properties of 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 699.90 g/mol, XLogP of 13.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).