12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine

C34H20N2S — CID 129123162

IUPAC12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
SMILESc1cc(-c2nccc3ccccc23)cc(-c2nc3ccccc3c3ccc4c5ccccc5sc4c23)c1
InChIInChI=1S/C34H20N2S/c1-2-11-24-21(8-1)18-19-35-32(24)22-9-7-10-23(20-22)33-31-27(25-12-3-5-14-29(25)36-33)16-17-28-26-13-4-6-15-30(26)37-34(28)31/h1-20H
InChIKeyUQQOOLCCTZWUQO-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.64
Rot. Bonds2

About 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine

12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 129123162) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

Compound Name12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
PubChem CID129123162
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
SMILESc1cc(-c2nccc3ccccc23)cc(-c2nc3ccccc3c3ccc4c5ccccc5sc4c23)c1
InChIInChI=1S/C34H20N2S/c1-2-11-24-21(8-1)18-19-35-32(24)22-9-7-10-23(20-22)33-31-27(25-12-3-5-14-29(25)36-33)16-17-28-26-13-4-6-15-30(26)37-34(28)31/h1-20H
InChIKeyUQQOOLCCTZWUQO-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

12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129124535
12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123000
12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine
CID 145067332
14-(4-isoquinolin-1-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122688
14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123477
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231318
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
14-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123648
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221

Frequently Asked Questions

What is the IUPAC name of 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The IUPAC name of 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine (CID 129123162) is 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine.
What is the SMILES notation for 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The canonical SMILES for 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine is c1cc(-c2nccc3ccccc23)cc(-c2nc3ccccc3c3ccc4c5ccccc5sc4c23)c1.
What is the InChIKey of 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The InChIKey is UQQOOLCCTZWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-11-24-21(8-1)18-19-35-32(24)22-9-7-10-23(20-22)33-31-27(25-12-3-5-14-29(25)36-33)16-17-28-26-13-4-6-15-30(26)37-34(28)31/h1-20H.
What are the key properties of 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]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 12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 129123162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).