tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium

C76H92N8P2+2 — CID 161242789

IUPACtert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C.CC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H48N4P.C36H44N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32;1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h4-6,9-14,19-24,29-30,34-35H,7-8,15-18,25-28H2,1-3H3;10-26H,1-9H3/q2*+1
InChIKeyVSFJIRATELWZJO-UHFFFAOYSA-N
MW1179.58 g/mol
LogP19.93
Rot. Bonds12

About tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium

tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium (PubChem CID 161242789) has the molecular formula C76H92N8P2+2 and a molecular weight of 1179.58 g/mol. Its IUPAC name is tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium.

Molecular Properties

Compound Nametert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium
PubChem CID161242789
Molecular FormulaC76H92N8P2+2
Molecular Weight1179.58 g/mol
Exact Mass1178.69
IUPAC Nametert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium
SMILESCC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C.CC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H48N4P.C36H44N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32;1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h4-6,9-14,19-24,29-30,34-35H,7-8,15-18,25-28H2,1-3H3;10-26H,1-9H3/q2*+1
InChIKeyVSFJIRATELWZJO-UHFFFAOYSA-N
XLogP19.93
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.58
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium?
The IUPAC name of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium (CID 161242789) is tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium.
What is the SMILES notation for tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium?
The canonical SMILES for tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium is CC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C(C)(C)C)C(C)(C)C.CC(C)(C)[P+](c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium?
The InChIKey is VSFJIRATELWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4P.C36H44N4P/c1-40(2,3)45(34-25-15-7-16-26-34,35-27-17-8-18-28-35)36-29-30-41-44(36)39-37(31-19-9-4-10-20-31)42-43(33-23-13-6-14-24-33)38(39)32-21-11-5-12-22-32;1-34(2,3)41(35(4,5)6,36(7,8)9)30-25-26-37-40(30)33-31(27-19-13-10-14-20-27)38-39(29-23-17-12-18-24-29)32(33)28-21-15-11-16-22-28/h4-6,9-14,19-24,29-30,34-35H,7-8,15-18,25-28H2,1-3H3;10-26H,1-9H3/q2*+1.
What are the key properties of tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium?
tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium has a molecular weight of 1179.58 g/mol, XLogP of 19.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dicyclohexyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium;tritert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphanium is sourced from PubChem (CID 161242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).