[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

C34H33FN4S — CID 143655535

IUPAC[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
SMILESC=C(CCC(=C)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(SF)cc45)nc3c2c1)CC(C)(C)C
InChIInChI=1S/C34H33FN4S/c1-20(18-34(3,4)5)10-11-21(2)37-22-12-14-25-24-8-6-7-9-26(24)31-32(28(25)16-22)39-33(38-31)29-19-36-30-15-13-23(40-35)17-27(29)30/h6-9,12-17,19,36-37H,1-2,10-11,18H2,3-5H3,(H,38,39)
InChIKeyJDJNSFFUYSVDBX-UHFFFAOYSA-N
MW548.73 g/mol
LogP10.69
Rot. Bonds8

About [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

[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 (PubChem CID 143655535) has the molecular formula C34H33FN4S and a molecular weight of 548.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143655535
Molecular FormulaC34H33FN4S
Molecular Weight548.73 g/mol
Exact Mass548.24
IUPAC Name[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
SMILESC=C(CCC(=C)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(SF)cc45)nc3c2c1)CC(C)(C)C
InChIInChI=1S/C34H33FN4S/c1-20(18-34(3,4)5)10-11-21(2)37-22-12-14-25-24-8-6-7-9-26(24)31-32(28(25)16-22)39-33(38-31)29-19-36-30-15-13-23(40-35)17-27(29)30/h6-9,12-17,19,36-37H,1-2,10-11,18H2,3-5H3,(H,38,39)
InChIKeyJDJNSFFUYSVDBX-UHFFFAOYSA-N
XLogP10.69
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CCC(=C)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(SF)cc45)nc3c2c1)CC(C)(C)C.
What is the InChIKey of [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?
The InChIKey is JDJNSFFUYSVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4S/c1-20(18-34(3,4)5)10-11-21(2)37-22-12-14-25-24-8-6-7-9-26(24)31-32(28(25)16-22)39-33(38-31)29-19-36-30-15-13-23(40-35)17-27(29)30/h6-9,12-17,19,36-37H,1-2,10-11,18H2,3-5H3,(H,38,39).
What are the key properties of [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?
[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 has a molecular weight of 548.73 g/mol, XLogP of 10.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143655535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).