4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C41H33BrN4O — CID 118655263

IUPAC4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESBrc1ccc(-c2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H33BrN4O/c42-36-19-16-30(17-20-36)31-18-21-38-37(28-31)40(32-22-23-43-39(29-32)45-24-26-47-27-25-45)44-46(38)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23,28-29H,24-27H2
InChIKeyKTDCNYJAMCRFQR-UHFFFAOYSA-N
MW677.65 g/mol
LogP9.20
Rot. Bonds7

About 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 118655263) has the molecular formula C41H33BrN4O and a molecular weight of 677.65 g/mol. Its IUPAC name is 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID118655263
Molecular FormulaC41H33BrN4O
Molecular Weight677.65 g/mol
Exact Mass676.18
IUPAC Name4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESBrc1ccc(-c2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H33BrN4O/c42-36-19-16-30(17-20-36)31-18-21-38-37(28-31)40(32-22-23-43-39(29-32)45-24-26-47-27-25-45)44-46(38)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23,28-29H,24-27H2
InChIKeyKTDCNYJAMCRFQR-UHFFFAOYSA-N
XLogP9.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 118655263) is 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is Brc1ccc(-c2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is KTDCNYJAMCRFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BrN4O/c42-36-19-16-30(17-20-36)31-18-21-38-37(28-31)40(32-22-23-43-39(29-32)45-24-26-47-27-25-45)44-46(38)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23,28-29H,24-27H2.
What are the key properties of 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 677.65 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-bromophenyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 118655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).