[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate

C43H30F6N6S2 — CID 163986062

IUPAC[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1C=CC=C(c2ccc(C(F)(F)F)cc2)N1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2
InChIInChI=1S/C43H30F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-52H,1-2H3/b50-37-,51-38+
InChIKeyKSAXOAMGGHKAGM-HHHQVIRFSA-N
MW808.88 g/mol
LogP11.88
Rot. Bonds6

About [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate

[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate (PubChem CID 163986062) has the molecular formula C43H30F6N6S2 and a molecular weight of 808.88 g/mol. Its IUPAC name is [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate
PubChem CID163986062
Molecular FormulaC43H30F6N6S2
Molecular Weight808.88 g/mol
Exact Mass808.19
IUPAC Name[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1C=CC=C(c2ccc(C(F)(F)F)cc2)N1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2
InChIInChI=1S/C43H30F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-52H,1-2H3/b50-37-,51-38+
InChIKeyKSAXOAMGGHKAGM-HHHQVIRFSA-N
XLogP11.88
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 511.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate?
The IUPAC name of [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate (CID 163986062) is [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate.
What is the SMILES notation for [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate?
The canonical SMILES for [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1C=CC=C(c2ccc(C(F)(F)F)cc2)N1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2.
What is the InChIKey of [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate?
The InChIKey is KSAXOAMGGHKAGM-HHHQVIRFSA-N. The full InChI is InChI=1S/C43H30F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-52H,1-2H3/b50-37-,51-38+.
What are the key properties of [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate?
[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate has a molecular weight of 808.88 g/mol, XLogP of 11.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate is sourced from PubChem (CID 163986062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).