13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine

C34H20N2S — CID 154595799

IUPAC13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)cc3ccccc23)cc1
InChIInChI=1S/C34H20N2S/c1-2-10-21(11-3-1)31-23-13-5-4-12-22(23)20-29(35-31)32-26-16-7-6-14-24(26)27-18-19-28-25-15-8-9-17-30(25)37-34(28)33(27)36-32/h1-20H
InChIKeyDCKJDUJPIZJIGB-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.64
Rot. Bonds2

About 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine

13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine (PubChem CID 154595799) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine.

Molecular Properties

Compound Name13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
PubChem CID154595799
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)cc3ccccc23)cc1
InChIInChI=1S/C34H20N2S/c1-2-10-21(11-3-1)31-23-13-5-4-12-22(23)20-29(35-31)32-26-16-7-6-14-24(26)27-18-19-28-25-15-8-9-17-30(25)37-34(28)33(27)36-32/h1-20H
InChIKeyDCKJDUJPIZJIGB-UHFFFAOYSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.64
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

13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701910
13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701968
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
CID 155473733
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
CID 155769880
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
CID 129298942
2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
CID 154595775
20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 126701941
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978829
3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline
CID 163531689
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

Frequently Asked Questions

What is the IUPAC name of 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The IUPAC name of 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine (CID 154595799) is 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine.
What is the SMILES notation for 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The canonical SMILES for 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine is c1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)cc3ccccc23)cc1.
What is the InChIKey of 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The InChIKey is DCKJDUJPIZJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-10-21(11-3-1)31-23-13-5-4-12-22(23)20-29(35-31)32-26-16-7-6-14-24(26)27-18-19-28-25-15-8-9-17-30(25)37-34(28)33(27)36-32/h1-20H.
What are the key properties of 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine?
13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine has a molecular weight of 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine is sourced from PubChem (CID 154595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).