13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine

C35H21N3S — CID 126701968

IUPAC13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2ncc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H21N3S/c1-3-11-22(12-4-1)31-29(21-36-35(38-31)23-13-5-2-6-14-23)32-26-17-8-7-15-24(26)27-19-20-28-25-16-9-10-18-30(25)39-34(28)33(27)37-32/h1-21H
InChIKeyNDRFGVRUEZNOAX-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.55
Rot. Bonds3

About 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine

13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine (PubChem CID 126701968) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine.

Molecular Properties

Compound Name13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine
PubChem CID126701968
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2ncc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H21N3S/c1-3-11-22(12-4-1)31-29(21-36-35(38-31)23-13-5-2-6-14-23)32-26-17-8-7-15-24(26)27-19-20-28-25-16-9-10-18-30(25)39-34(28)33(27)37-32/h1-21H
InChIKeyNDRFGVRUEZNOAX-UHFFFAOYSA-N
XLogP9.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 154595799
13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701910
25-(2,4-diphenylpyrimidin-5-yl)-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067316
18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 145067375
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210705
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159565048
2-[4-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210482
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978867

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The IUPAC name of 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine (CID 126701968) is 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine.
What is the SMILES notation for 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The canonical SMILES for 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine is c1ccc(-c2ncc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The InChIKey is NDRFGVRUEZNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-3-11-22(12-4-1)31-29(21-36-35(38-31)23-13-5-2-6-14-23)32-26-17-8-7-15-24(26)27-19-20-28-25-16-9-10-18-30(25)39-34(28)33(27)37-32/h1-21H.
What are the key properties of 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine?
13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine has a molecular weight of 515.64 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine is sourced from PubChem (CID 126701968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).