[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite

C32H19BrFN5S — CID 143655510

IUPAC[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite
SMILESFSc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5nc(-c6c[nH]c7ccc(Br)cc67)[nH]c5c4c3)c2c1
InChIInChI=1S/C32H19BrFN5S/c33-18-5-9-29-25(11-18)27(16-37-29)32-38-30-23-4-2-1-3-21(23)22-8-6-19(12-26(22)31(30)39-32)35-14-17-15-36-28-10-7-20(40-34)13-24(17)28/h1-16,36-37H,(H,38,39)/b35-14+
InChIKeyRPBZDDIBZDFHNF-YRJKAGBCSA-N
MW604.51 g/mol
LogP9.99
Rot. Bonds4

About [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite

[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite (PubChem CID 143655510) has the molecular formula C32H19BrFN5S and a molecular weight of 604.51 g/mol. Its IUPAC name is [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite
PubChem CID143655510
Molecular FormulaC32H19BrFN5S
Molecular Weight604.51 g/mol
Exact Mass603.05
IUPAC Name[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite
SMILESFSc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5nc(-c6c[nH]c7ccc(Br)cc67)[nH]c5c4c3)c2c1
InChIInChI=1S/C32H19BrFN5S/c33-18-5-9-29-25(11-18)27(16-37-29)32-38-30-23-4-2-1-3-21(23)22-8-6-19(12-26(22)31(30)39-32)35-14-17-15-36-28-10-7-20(40-34)13-24(17)28/h1-16,36-37H,(H,38,39)/b35-14+
InChIKeyRPBZDDIBZDFHNF-YRJKAGBCSA-N
XLogP9.99
TPSA72.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro(9,10-d)imidazole
CID 11851317
3-[4,5-bis(4-phenylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 10257358
5-bromo-3-[4-phenyl-5-(4-phenylphenyl)-1H-imidazol-2-yl]-1H-indole
CID 11420438
5-bromo-2-((5,7-dimethyl-1H-indol-4-yl)methyl)-7-fluoro-1H-benzo[d]imidazole
CID 86701560
2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole
CID 118602067
9-(5-Bromo-1h-benzo[d]imidazol-2-yl)-5,11-dimethyl-6h-pyrido[4,3-b]carbazole
CID 129841400
[3-[5-[(7,7-dimethyl-5-methylideneoct-1-en-2-yl)amino]-1H-phenanthro[9,10-d]imidazol-2-yl]-1H-indol-5-yl] thiohypofluorite
CID 143655535
2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole
CID 2846966
2-(5-bromo-1H-indol-3-yl)-5,10-diiodo-1H-phenanthro[9,10-d]imidazole
CID 11158127
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
CID 58882237
2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide
CID 58882242
2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
CID 58882248

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The IUPAC name of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite (CID 143655510) is [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite.
What is the SMILES notation for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The canonical SMILES for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite is FSc1ccc2[nH]cc(/C=N/c3ccc4c5ccccc5c5nc(-c6c[nH]c7ccc(Br)cc67)[nH]c5c4c3)c2c1.
What is the InChIKey of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
The InChIKey is RPBZDDIBZDFHNF-YRJKAGBCSA-N. The full InChI is InChI=1S/C32H19BrFN5S/c33-18-5-9-29-25(11-18)27(16-37-29)32-38-30-23-4-2-1-3-21(23)22-8-6-19(12-26(22)31(30)39-32)35-14-17-15-36-28-10-7-20(40-34)13-24(17)28/h1-16,36-37H,(H,38,39)/b35-14+.
What are the key properties of [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite?
[3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite has a molecular weight of 604.51 g/mol, XLogP of 9.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]iminomethyl]-1H-indol-5-yl] thiohypofluorite is sourced from PubChem (CID 143655510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).