3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]

C42H35N3O2 — CID 164727548

About 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]

3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene] (PubChem CID 164727548) has the molecular formula C42H35N3O2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene].

Molecular Properties

• Compound Name: 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]
• PubChem CID: 164727548
• Molecular Formula: C42H35N3O2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.27
• IUPAC Name: 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]
• SMILES: CC(C)(C)c1cc(Oc2cccc(-c3nccc4oc5nc6c(cc5c34)CC3(Cc4ccccc4C3)C6)n2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C42H35N3O2/c1-41(2,3)31-18-29(26-10-5-4-6-11-26)19-32(21-31)46-37-15-9-14-34(44-37)39-38-33-20-30-24-42(22-27-12-7-8-13-28(27)23-42)25-35(30)45-40(33)47-36(38)16-17-43-39/h4-21H,22-25H2,1-3H3
• InChIKey: XBPWFHLHBVRKME-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]?

The IUPAC name of 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene] (CID 164727548) is 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene].

What is the SMILES notation for 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]?

The canonical SMILES for 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene] is CC(C)(C)c1cc(Oc2cccc(-c3nccc4oc5nc6c(cc5c34)CC3(Cc4ccccc4C3)C6)n2)cc(-c2ccccc2)c1.

What is the InChIKey of 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]?

The InChIKey is XBPWFHLHBVRKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O2/c1-41(2,3)31-18-29(26-10-5-4-6-11-26)19-32(21-31)46-37-15-9-14-34(44-37)39-38-33-20-30-24-42(22-27-12-7-8-13-28(27)23-42)25-35(30)45-40(33)47-36(38)16-17-43-39/h4-21H,22-25H2,1-3H3.

What are the key properties of 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]?

3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene] has a molecular weight of 613.76 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene] is sourced from PubChem (CID 164727548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).