2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine

C36H22N2S — CID 154595775

IUPAC2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(ccc5c6ccccc6sc54)c4ccccc34)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)31-21-30-27(25-15-7-8-16-26(25)31)19-20-29-28-17-9-10-18-34(28)39-35(29)30/h1-22H
InChIKeySWITXZKIMJRTHC-UHFFFAOYSA-N
MW514.65 g/mol
LogP10.15
Rot. Bonds3

About 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine

2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine (PubChem CID 154595775) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
PubChem CID154595775
Molecular FormulaC36H22N2S
Molecular Weight514.65 g/mol
Exact Mass514.15
IUPAC Name2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(ccc5c6ccccc6sc54)c4ccccc34)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)31-21-30-27(25-15-7-8-16-26(25)31)19-20-29-28-17-9-10-18-34(28)39-35(29)30/h1-22H
InChIKeySWITXZKIMJRTHC-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'}

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Related Compounds

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
9-[3-carbazol-9-yl-2-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]carbazole
CID 153300086
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 176853898
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171583486
4-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254

Frequently Asked Questions

What is the IUPAC name of 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine?
The IUPAC name of 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine (CID 154595775) is 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine?
The canonical SMILES for 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(ccc5c6ccccc6sc54)c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine?
The InChIKey is SWITXZKIMJRTHC-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)31-21-30-27(25-15-7-8-16-26(25)31)19-20-29-28-17-9-10-18-34(28)39-35(29)30/h1-22H.
What are the key properties of 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine?
2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine 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 2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine is sourced from PubChem (CID 154595775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).