1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine

C46H46N6 — CID 3006253

IUPAC1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine
SMILESc1ccc(N2CCN(c3ccccc3)C2c2ccc(N3CCN(c4ccc(C5N(c6ccccc6)CCN5c5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C46H46N6/c1-5-13-41(14-6-1)49-33-34-50(42-15-7-2-8-16-42)45(49)37-21-25-39(26-22-37)47-29-31-48(32-30-47)40-27-23-38(24-28-40)46-51(43-17-9-3-10-18-43)35-36-52(46)44-19-11-4-12-20-44/h1-28,45-46H,29-36H2
InChIKeyJWJQJRMGVIDLBC-UHFFFAOYSA-N
MW682.92 g/mol
LogP9.06
Rot. Bonds8

About 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine

1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine (PubChem CID 3006253) has the molecular formula C46H46N6 and a molecular weight of 682.92 g/mol. Its IUPAC name is 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine
PubChem CID3006253
Molecular FormulaC46H46N6
Molecular Weight682.92 g/mol
Exact Mass682.38
IUPAC Name1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine
SMILESc1ccc(N2CCN(c3ccccc3)C2c2ccc(N3CCN(c4ccc(C5N(c6ccccc6)CCN5c5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C46H46N6/c1-5-13-41(14-6-1)49-33-34-50(42-15-7-2-8-16-42)45(49)37-21-25-39(26-22-37)47-29-31-48(32-30-47)40-27-23-38(24-28-40)46-51(43-17-9-3-10-18-43)35-36-52(46)44-19-11-4-12-20-44/h1-28,45-46H,29-36H2
InChIKeyJWJQJRMGVIDLBC-UHFFFAOYSA-N
XLogP9.06
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.92
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine?
The IUPAC name of 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine (CID 3006253) is 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine.
What is the SMILES notation for 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine?
The canonical SMILES for 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine is c1ccc(N2CCN(c3ccccc3)C2c2ccc(N3CCN(c4ccc(C5N(c6ccccc6)CCN5c5ccccc5)cc4)CC3)cc2)cc1.
What is the InChIKey of 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine?
The InChIKey is JWJQJRMGVIDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6/c1-5-13-41(14-6-1)49-33-34-50(42-15-7-2-8-16-42)45(49)37-21-25-39(26-22-37)47-29-31-48(32-30-47)40-27-23-38(24-28-40)46-51(43-17-9-3-10-18-43)35-36-52(46)44-19-11-4-12-20-44/h1-28,45-46H,29-36H2.
What are the key properties of 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine?
1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine has a molecular weight of 682.92 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(1,3-diphenylimidazolidin-2-yl)phenyl]piperazine is sourced from PubChem (CID 3006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).