2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine

C43H64N8 — CID 58856849

IUPAC2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine
SMILESC#CNc1ccc(N(CC)CC)cc1-c1nc2n(n1)N=C(C(C)(C)C)/C2=N/c1ccc(N(CCCCCCCC)CCCCCCCC)cc1C
InChIInChI=1S/C43H64N8/c1-10-15-17-19-21-23-29-50(30-24-22-20-18-16-11-2)34-25-27-37(33(6)31-34)45-39-40(43(7,8)9)47-51-42(39)46-41(48-51)36-32-35(49(13-4)14-5)26-28-38(36)44-12-3/h3,25-28,31-32,44H,10-11,13-24,29-30H2,1-2,4-9H3/b45-39-
InChIKeyGFIQPGFYBSOMJM-UCJQHMLASA-N
MW693.04 g/mol
LogP11.01
Rot. Bonds21

About 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine

2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine (PubChem CID 58856849) has the molecular formula C43H64N8 and a molecular weight of 693.04 g/mol. Its IUPAC name is 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine
PubChem CID58856849
Molecular FormulaC43H64N8
Molecular Weight693.04 g/mol
Exact Mass692.53
IUPAC Name2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine
SMILESC#CNc1ccc(N(CC)CC)cc1-c1nc2n(n1)N=C(C(C)(C)C)/C2=N/c1ccc(N(CCCCCCCC)CCCCCCCC)cc1C
InChIInChI=1S/C43H64N8/c1-10-15-17-19-21-23-29-50(30-24-22-20-18-16-11-2)34-25-27-37(33(6)31-34)45-39-40(43(7,8)9)47-51-42(39)46-41(48-51)36-32-35(49(13-4)14-5)26-28-38(36)44-12-3/h3,25-28,31-32,44H,10-11,13-24,29-30H2,1-2,4-9H3/b45-39-
InChIKeyGFIQPGFYBSOMJM-UCJQHMLASA-N
XLogP11.01
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.04
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine with MolForge

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Related Compounds

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sodium 3-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonate
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CID 90738676

Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine?
The IUPAC name of 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine (CID 58856849) is 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine.
What is the SMILES notation for 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine?
The canonical SMILES for 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine is C#CNc1ccc(N(CC)CC)cc1-c1nc2n(n1)N=C(C(C)(C)C)/C2=N/c1ccc(N(CCCCCCCC)CCCCCCCC)cc1C.
What is the InChIKey of 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine?
The InChIKey is GFIQPGFYBSOMJM-UCJQHMLASA-N. The full InChI is InChI=1S/C43H64N8/c1-10-15-17-19-21-23-29-50(30-24-22-20-18-16-11-2)34-25-27-37(33(6)31-34)45-39-40(43(7,8)9)47-51-42(39)46-41(48-51)36-32-35(49(13-4)14-5)26-28-38(36)44-12-3/h3,25-28,31-32,44H,10-11,13-24,29-30H2,1-2,4-9H3/b45-39-.
What are the key properties of 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine?
2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine has a molecular weight of 693.04 g/mol, XLogP of 11.01, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine is sourced from PubChem (CID 58856849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).