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

C35H29BrN4O — CID 90400884

IUPAC4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESBrc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29BrN4O/c36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25H,20-23H2
InChIKeyXCLLWCCVTFIKAN-UHFFFAOYSA-N
MW601.55 g/mol
LogP7.54
Rot. Bonds6

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

4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (PubChem CID 90400884) has the molecular formula C35H29BrN4O and a molecular weight of 601.55 g/mol. Its IUPAC name is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
PubChem CID90400884
Molecular FormulaC35H29BrN4O
Molecular Weight601.55 g/mol
Exact Mass600.15
IUPAC Name4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESBrc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29BrN4O/c36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25H,20-23H2
InChIKeyXCLLWCCVTFIKAN-UHFFFAOYSA-N
XLogP7.54
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 57.54
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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Related Compounds

CID 85472857
CID 85472857
CID 4660509
CID 4660509
CID 44285249
CID 44285249
CID 44393176
CID 44393176
CID 76314850
CID 76314850
CID 58221748
CID 58221748
CID 162423101
CID 162423101
CID 44393160
CID 44393160
CID 118917375
CID 118917375
CID 118917379
CID 118917379
CID 118930305
CID 118930305
CID 163266583
CID 163266583

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (CID 90400884) is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is Brc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The InChIKey is XCLLWCCVTFIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN4O/c36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25H,20-23H2.
What are the key properties of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine has a molecular weight of 601.55 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 90400884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).