1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine

C45H48N6O6 — CID 101104723

IUPAC1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C45H48N6O6/c52-49(53)43-40(25-16-34-10-19-37(20-11-34)46-28-4-1-5-29-46)44(50(54)55)42(27-18-36-14-23-39(24-15-36)48-32-8-3-9-33-48)45(51(56)57)41(43)26-17-35-12-21-38(22-13-35)47-30-6-2-7-31-47/h10-27H,1-9,28-33H2/b25-16+,26-17+,27-18+
InChIKeyFFOUHDOHPMJNCS-IBYJIUFVSA-N
MW768.92 g/mol
LogP10.89
Rot. Bonds12

About 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine

1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine (PubChem CID 101104723) has the molecular formula C45H48N6O6 and a molecular weight of 768.92 g/mol. Its IUPAC name is 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine
PubChem CID101104723
Molecular FormulaC45H48N6O6
Molecular Weight768.92 g/mol
Exact Mass768.36
IUPAC Name1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C45H48N6O6/c52-49(53)43-40(25-16-34-10-19-37(20-11-34)46-28-4-1-5-29-46)44(50(54)55)42(27-18-36-14-23-39(24-15-36)48-32-8-3-9-33-48)45(51(56)57)41(43)26-17-35-12-21-38(22-13-35)47-30-6-2-7-31-47/h10-27H,1-9,28-33H2/b25-16+,26-17+,27-18+
InChIKeyFFOUHDOHPMJNCS-IBYJIUFVSA-N
XLogP10.89
TPSA139.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine
CID 12547493
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 169484506
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enyl] formate
CID 174381521
4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine
CID 71457448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine?
The IUPAC name of 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine (CID 101104723) is 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine?
The canonical SMILES for 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine is O=[N+]([O-])c1c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c(/C=C/c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1/C=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine?
The InChIKey is FFOUHDOHPMJNCS-IBYJIUFVSA-N. The full InChI is InChI=1S/C45H48N6O6/c52-49(53)43-40(25-16-34-10-19-37(20-11-34)46-28-4-1-5-29-46)44(50(54)55)42(27-18-36-14-23-39(24-15-36)48-32-8-3-9-33-48)45(51(56)57)41(43)26-17-35-12-21-38(22-13-35)47-30-6-2-7-31-47/h10-27H,1-9,28-33H2/b25-16+,26-17+,27-18+.
What are the key properties of 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine?
1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine has a molecular weight of 768.92 g/mol, XLogP of 10.89, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine is sourced from PubChem (CID 101104723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).