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

C43H27N3S2 — CID 134365389

IUPAC9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1
InChIInChI=1S/C43H27N3S2/c1-3-10-26(11-4-1)35-25-36(34-16-9-15-33-32-14-7-8-17-37(32)47-41(33)34)45-42(44-35)30-20-22-31-29(24-30)19-18-27-21-23-38-40(39(27)31)46-43(48-38)28-12-5-2-6-13-28/h1-25,43,46H
InChIKeyNVCVJSGWMJFRHW-UHFFFAOYSA-N
MW649.84 g/mol
LogP12.37
Rot. Bonds4

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

9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 134365389) has the molecular formula C43H27N3S2 and a molecular weight of 649.84 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID134365389
Molecular FormulaC43H27N3S2
Molecular Weight649.84 g/mol
Exact Mass649.16
IUPAC Name9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1
InChIInChI=1S/C43H27N3S2/c1-3-10-26(11-4-1)35-25-36(34-16-9-15-33-32-14-7-8-17-37(32)47-41(33)34)45-42(44-35)30-20-22-31-29(24-30)19-18-27-21-23-38-40(39(27)31)46-43(48-38)28-12-5-2-6-13-28/h1-25,43,46H
InChIKeyNVCVJSGWMJFRHW-UHFFFAOYSA-N
XLogP12.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 512.37
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-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
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-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine
CID 166952614
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
CID 167349340
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 134365389) is 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)n2)cc1.
What is the InChIKey of 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is NVCVJSGWMJFRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S2/c1-3-10-26(11-4-1)35-25-36(34-16-9-15-33-32-14-7-8-17-37(32)47-41(33)34)45-42(44-35)30-20-22-31-29(24-30)19-18-27-21-23-38-40(39(27)31)46-43(48-38)28-12-5-2-6-13-28/h1-25,43,46H.
What are the key properties of 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 649.84 g/mol, XLogP of 12.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 134365389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).