4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine

C36H22N2S — CID 154595767

IUPAC4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc5sc6ccccc6c5cc4c4ccccc34)n2)cc1
InChIInChI=1S/C36H22N2S/c1-3-11-23(12-4-1)32-22-33(24-13-5-2-6-14-24)38-36(37-32)31-19-25-20-35-30(28-17-9-10-18-34(28)39-35)21-29(25)26-15-7-8-16-27(26)31/h1-22H
InChIKeyTVNWUECCAKIRIQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP10.15
Rot. Bonds3

About 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine

4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine (PubChem CID 154595767) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine
PubChem CID154595767
Molecular FormulaC36H22N2S
Molecular Weight514.65 g/mol
Exact Mass514.15
IUPAC Name4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc5sc6ccccc6c5cc4c4ccccc34)n2)cc1
InChIInChI=1S/C36H22N2S/c1-3-11-23(12-4-1)32-22-33(24-13-5-2-6-14-24)38-36(37-32)31-19-25-20-35-30(28-17-9-10-18-34(28)39-35)21-29(25)26-15-7-8-16-27(26)31/h1-22H
InChIKeyTVNWUECCAKIRIQ-UHFFFAOYSA-N
XLogP10.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine with MolForge

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Related Compounds

2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
CID 154595775
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine (CID 154595767) is 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc5sc6ccccc6c5cc4c4ccccc34)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine?
The InChIKey is TVNWUECCAKIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S/c1-3-11-23(12-4-1)32-22-33(24-13-5-2-6-14-24)38-36(37-32)31-19-25-20-35-30(28-17-9-10-18-34(28)39-35)21-29(25)26-15-7-8-16-27(26)31/h1-22H.
What are the key properties of 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine?
4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine has a molecular weight of 514.65 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine is sourced from PubChem (CID 154595767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).