1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

C30H23F3N2S — CID 163446084

IUPAC1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc(C(C)(C)C)c3cc4ccsc4cc3c2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C30H23F3N2S/c1-16-26-23(12-17-7-5-6-8-21(17)27(26)30(31,32)33)28(35-34-16)20-11-19-15-25-18(9-10-36-25)13-22(19)24(14-20)29(2,3)4/h5-15H,1-4H3
InChIKeyBNNQKHIERDUSLB-UHFFFAOYSA-N
MW500.59 g/mol
LogP9.44
Rot. Bonds1

About 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (PubChem CID 163446084) has the molecular formula C30H23F3N2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
PubChem CID163446084
Molecular FormulaC30H23F3N2S
Molecular Weight500.59 g/mol
Exact Mass500.15
IUPAC Name1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc(C(C)(C)C)c3cc4ccsc4cc3c2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C30H23F3N2S/c1-16-26-23(12-17-7-5-6-8-21(17)27(26)30(31,32)33)28(35-34-16)20-11-19-15-25-18(9-10-36-25)13-22(19)24(14-20)29(2,3)4/h5-15H,1-4H3
InChIKeyBNNQKHIERDUSLB-UHFFFAOYSA-N
XLogP9.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
2-(1-benzothiophen-6-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridine
CID 171718260
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-5-ylthieno[3,2-c]pyridine
CID 171718710
6-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-d]pyrimidine
CID 171717812
2-(1-benzothiophen-6-yl)-7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171718136
2-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-c]pyridine
CID 171717712
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-b]pyridin-6-ylthieno[3,2-c]pyridine
CID 171718675

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The IUPAC name of 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (CID 163446084) is 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.
What is the SMILES notation for 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The canonical SMILES for 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is Cc1nnc(-c2cc(C(C)(C)C)c3cc4ccsc4cc3c2)c2cc3ccccc3c(C(F)(F)F)c12.
What is the InChIKey of 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The InChIKey is BNNQKHIERDUSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2S/c1-16-26-23(12-17-7-5-6-8-21(17)27(26)30(31,32)33)28(35-34-16)20-11-19-15-25-18(9-10-36-25)13-22(19)24(14-20)29(2,3)4/h5-15H,1-4H3.
What are the key properties of 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine has a molecular weight of 500.59 g/mol, XLogP of 9.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is sourced from PubChem (CID 163446084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).