4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine

C46H28N2S — CID 138600017

IUPAC4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c5ccccc5c5cccc(-c6ccc7c(c6)sc6ccccc67)c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)32-23-24-36-34-16-7-8-17-35(34)39-20-11-19-33(45(39)40(36)26-32)31-22-25-38-37-18-9-10-21-43(37)49-44(38)27-31/h1-28H
InChIKeyDQAJYEPOTWAZFJ-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine

4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine (PubChem CID 138600017) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
PubChem CID138600017
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c5ccccc5c5cccc(-c6ccc7c(c6)sc6ccccc67)c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)32-23-24-36-34-16-7-8-17-35(34)39-20-11-19-33(45(39)40(36)26-32)31-22-25-38-37-18-9-10-21-43(37)49-44(38)27-31/h1-28H
InChIKeyDQAJYEPOTWAZFJ-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(4-dibenzothiophen-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167410446
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-[3-(10-dibenzothiophen-2-yltriphenylen-1-yl)phenyl]-2,6-diphenylpyrimidine;3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-phenylcarbazole
CID 157091927
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030

Frequently Asked Questions

What is the IUPAC name of 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine (CID 138600017) is 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c5ccccc5c5cccc(-c6ccc7c(c6)sc6ccccc67)c5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine?
The InChIKey is DQAJYEPOTWAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)32-23-24-36-34-16-7-8-17-35(34)39-20-11-19-33(45(39)40(36)26-32)31-22-25-38-37-18-9-10-21-43(37)49-44(38)27-31/h1-28H.
What are the key properties of 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine?
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 138600017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).