12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine

C37H21NS2 — CID 129123000

IUPAC12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
SMILESc1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1c2ccc2c3ccccc3sc21
InChIInChI=1S/C37H21NS2/c1-4-13-31-25(8-1)28-20-21-30-27-10-3-6-15-33(27)40-37(30)34(28)35(38-31)23-18-16-22(17-19-23)24-11-7-12-29-26-9-2-5-14-32(26)39-36(24)29/h1-21H
InChIKeyYOIIYFDYRWZBBU-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.46
Rot. Bonds2

About 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine

12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 129123000) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

Compound Name12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
PubChem CID129123000
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
SMILESc1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1c2ccc2c3ccccc3sc21
InChIInChI=1S/C37H21NS2/c1-4-13-31-25(8-1)28-20-21-30-27-10-3-6-15-33(27)40-37(30)34(28)35(38-31)23-18-16-22(17-19-23)24-11-7-12-29-26-9-2-5-14-32(26)39-36(24)29/h1-21H
InChIKeyYOIIYFDYRWZBBU-UHFFFAOYSA-N
XLogP11.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.46
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

14-(4-dibenzothiophen-4-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 129122879
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-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129124535
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123162
5-dibenzothiophen-4-yl-2,3-diphenylquinoxaline
CID 147004668
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549899
5-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009870
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine (CID 129123000) is 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine.
What is the SMILES notation for 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The canonical SMILES for 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine is c1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1c2ccc2c3ccccc3sc21.
What is the InChIKey of 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
The InChIKey is YOIIYFDYRWZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c1-4-13-31-25(8-1)28-20-21-30-27-10-3-6-15-33(27)40-37(30)34(28)35(38-31)23-18-16-22(17-19-23)24-11-7-12-29-26-9-2-5-14-32(26)39-36(24)29/h1-21H.
What are the key properties of 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine?
12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine has a molecular weight of 543.72 g/mol, XLogP of 11.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 129123000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).