1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine

C61H73NO3 — CID 59439836

IUPAC1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(OCCCCCC)cc3)(c3ccc(N5CCC(C)CC5)cc3)O4)cc2)cc1
InChIInChI=1S/C61H73NO3/c1-4-6-8-10-11-12-13-14-15-19-45-63-54-34-26-49(27-35-54)48-22-24-50(25-23-48)59-46-60-58(56-20-16-17-21-57(56)59)38-41-61(65-60,52-30-36-55(37-31-52)64-44-18-9-7-5-2)51-28-32-53(33-29-51)62-42-39-47(3)40-43-62/h16-17,20-38,41,46-47H,4-15,18-19,39-40,42-45H2,1-3H3
InChIKeyJJXVCBIDTROSFT-UHFFFAOYSA-N
MW868.26 g/mol
LogP17.02
Rot. Bonds23

About 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine

1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine (PubChem CID 59439836) has the molecular formula C61H73NO3 and a molecular weight of 868.26 g/mol. Its IUPAC name is 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine
PubChem CID59439836
Molecular FormulaC61H73NO3
Molecular Weight868.26 g/mol
Exact Mass867.56
IUPAC Name1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(OCCCCCC)cc3)(c3ccc(N5CCC(C)CC5)cc3)O4)cc2)cc1
InChIInChI=1S/C61H73NO3/c1-4-6-8-10-11-12-13-14-15-19-45-63-54-34-26-49(27-35-54)48-22-24-50(25-23-48)59-46-60-58(56-20-16-17-21-57(56)59)38-41-61(65-60,52-30-36-55(37-31-52)64-44-18-9-7-5-2)51-28-32-53(33-29-51)62-42-39-47(3)40-43-62/h16-17,20-38,41,46-47H,4-15,18-19,39-40,42-45H2,1-3H3
InChIKeyJJXVCBIDTROSFT-UHFFFAOYSA-N
XLogP17.02
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.26
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine?
The IUPAC name of 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine (CID 59439836) is 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine.
What is the SMILES notation for 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine?
The canonical SMILES for 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(OCCCCCC)cc3)(c3ccc(N5CCC(C)CC5)cc3)O4)cc2)cc1.
What is the InChIKey of 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine?
The InChIKey is JJXVCBIDTROSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73NO3/c1-4-6-8-10-11-12-13-14-15-19-45-63-54-34-26-49(27-35-54)48-22-24-50(25-23-48)59-46-60-58(56-20-16-17-21-57(56)59)38-41-61(65-60,52-30-36-55(37-31-52)64-44-18-9-7-5-2)51-28-32-53(33-29-51)62-42-39-47(3)40-43-62/h16-17,20-38,41,46-47H,4-15,18-19,39-40,42-45H2,1-3H3.
What are the key properties of 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine?
1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine has a molecular weight of 868.26 g/mol, XLogP of 17.02, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-(4-dodecoxyphenyl)phenyl]-3-(4-hexoxyphenyl)benzo[f]chromen-3-yl]phenyl]-4-methylpiperidine is sourced from PubChem (CID 59439836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).