6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine

C30H21NS — CID 168815594

IUPAC6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine
SMILESCC1(C)c2cccc(-c3nc4ccccc4c4ccccc34)c2-c2sc3ccccc3c21
InChIInChI=1S/C30H21NS/c1-30(2)23-15-9-14-22(26(23)29-27(30)21-13-6-8-17-25(21)32-29)28-20-12-4-3-10-18(20)19-11-5-7-16-24(19)31-28/h3-17H,1-2H3
InChIKeyTUEJCGHZOFLCQN-UHFFFAOYSA-N
MW427.57 g/mol
LogP8.58
Rot. Bonds1

About 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine

6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine (PubChem CID 168815594) has the molecular formula C30H21NS and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine.

Molecular Properties

Compound Name6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine
PubChem CID168815594
Molecular FormulaC30H21NS
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine
SMILESCC1(C)c2cccc(-c3nc4ccccc4c4ccccc34)c2-c2sc3ccccc3c21
InChIInChI=1S/C30H21NS/c1-30(2)23-15-9-14-22(26(23)29-27(30)21-13-6-8-17-25(21)32-29)28-20-12-4-3-10-18(20)19-11-5-7-16-24(19)31-28/h3-17H,1-2H3
InChIKeyTUEJCGHZOFLCQN-UHFFFAOYSA-N
XLogP8.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-4-yl)phenanthridine
CID 134237839
14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602098
6-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenanthridine
CID 129200930
2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1H-benzimidazole
CID 154619108
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 139567232
3-phenanthridin-6-ylbenzene-1,2-diamine
CID 68807409
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
N-(9,9-dimethylfluoren-1-yl)-8-phenanthridin-6-yl-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 140917352
11,11-dimethyl-10-(4-phenanthren-9-ylphenyl)indeno[1,2-b]quinoline
CID 139567371
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 170063593
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine
CID 134529412
6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129134319

Frequently Asked Questions

What is the IUPAC name of 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine?
The IUPAC name of 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine (CID 168815594) is 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine.
What is the SMILES notation for 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine?
The canonical SMILES for 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine is CC1(C)c2cccc(-c3nc4ccccc4c4ccccc34)c2-c2sc3ccccc3c21.
What is the InChIKey of 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine?
The InChIKey is TUEJCGHZOFLCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NS/c1-30(2)23-15-9-14-22(26(23)29-27(30)21-13-6-8-17-25(21)32-29)28-20-12-4-3-10-18(20)19-11-5-7-16-24(19)31-28/h3-17H,1-2H3.
What are the key properties of 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine?
6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine has a molecular weight of 427.57 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10,10-dimethylindeno[1,2-b][1]benzothiol-4-yl)phenanthridine is sourced from PubChem (CID 168815594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).