1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole

C45H32NS+ — CID 145261669

IUPAC1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole
SMILESC[s+]1c2ccccc2c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)cc21
InChIInChI=1S/C45H32NS/c1-47-44-15-9-8-14-39(44)40-26-25-38(29-45(40)47)46-30-42(36-22-20-34(21-23-36)32-12-6-3-7-13-32)41-28-37(24-27-43(41)46)35-18-16-33(17-19-35)31-10-4-2-5-11-31/h2-30H,1H3/q+1
InChIKeyBBSXECSHINIEMF-UHFFFAOYSA-N
MW618.83 g/mol
LogP12.89
Rot. Bonds5

About 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole

1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole (PubChem CID 145261669) has the molecular formula C45H32NS+ and a molecular weight of 618.83 g/mol. Its IUPAC name is 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole.

Molecular Properties

Compound Name1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole
PubChem CID145261669
Molecular FormulaC45H32NS+
Molecular Weight618.83 g/mol
Exact Mass618.22
IUPAC Name1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole
SMILESC[s+]1c2ccccc2c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)cc21
InChIInChI=1S/C45H32NS/c1-47-44-15-9-8-14-39(44)40-26-25-38(29-45(40)47)46-30-42(36-22-20-34(21-23-36)32-12-6-3-7-13-32)41-28-37(24-27-43(41)46)35-18-16-33(17-19-35)31-10-4-2-5-11-31/h2-30H,1H3/q+1
InChIKeyBBSXECSHINIEMF-UHFFFAOYSA-N
XLogP12.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-diphenylphenyl)-3,5-bis[4-(4-phenylphenyl)phenyl]indole
CID 126620681
3,5-bis(4-phenanthren-9-ylphenyl)-1-(4-phenylphenyl)indole
CID 126620677
1,3,5-tris(3,5-diphenylphenyl)indole
CID 126620752
1-[4-(8-phenyldibenzofuran-2-yl)phenyl]-3,5-bis(4-phenylphenyl)indole
CID 126620700
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-diphenylindole
CID 140898660
1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole
CID 126620713
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-naphthalen-1-ylphenyl)indole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenylphenyl)indole
CID 160639859
1-[3,5-di(dibenzofuran-2-yl)phenyl]-3,5-bis(4-phenylphenyl)indole;1-[3,5-di(dibenzofuran-2-yl)phenyl]-3,5-bis[4-(4-phenylphenyl)phenyl]indole;1-[3,5-di(dibenzofuran-2-yl)phenyl]-3,5-diphenylindole
CID 158939023
3,5-bis(3,5-diphenylphenyl)-1-[4-(3-methoxyphenyl)phenyl]indole
CID 126620590
3,5-diphenyl-1-[4-(6-phenyldibenzofuran-4-yl)phenyl]indole;3,5-diphenyl-1-[4-(8-phenyldibenzofuran-2-yl)phenyl]indole;1-[4-(6-phenyldibenzofuran-4-yl)phenyl]-3,5-bis(4-phenylphenyl)indole
CID 162223458
3,5-bis(4-naphthalen-1-ylphenyl)-1-(7,9,9-triphenylfluoren-2-yl)indole
CID 126620415
3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,5-diphenylindole
CID 154596814

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole?
The IUPAC name of 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole (CID 145261669) is 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole.
What is the SMILES notation for 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole?
The canonical SMILES for 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole is C[s+]1c2ccccc2c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)cc21.
What is the InChIKey of 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole?
The InChIKey is BBSXECSHINIEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32NS/c1-47-44-15-9-8-14-39(44)40-26-25-38(29-45(40)47)46-30-42(36-22-20-34(21-23-36)32-12-6-3-7-13-32)41-28-37(24-27-43(41)46)35-18-16-33(17-19-35)31-10-4-2-5-11-31/h2-30H,1H3/q+1.
What are the key properties of 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole?
1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole has a molecular weight of 618.83 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole is sourced from PubChem (CID 145261669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).