3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol

C39H41F2N5O3 — CID 171079843

About 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol

3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol (PubChem CID 171079843) has the molecular formula C39H41F2N5O3 and a molecular weight of 665.79 g/mol. Its IUPAC name is 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol.

Molecular Properties

• Compound Name: 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol
• PubChem CID: 171079843
• Molecular Formula: C39H41F2N5O3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol
• SMILES: CC1(C)CCCCC(c2cccc(CCC=O)c2)n2nccc2-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1cn2.CO
• InChI: InChI=1S/C38H37F2N5O2.CH4O/c1-38(2)15-4-3-10-35(26-9-5-7-25(19-26)8-6-18-46)45-36(14-17-42-45)30-20-28(11-12-32(30)39)47-37-31(24-44-23-27(38)22-43-44)29-13-16-41-34(29)21-33(37)40;1-2/h5,7,9,11-14,16-23,35,41H,3-4,6,8,10,15,24H2,1-2H3;2H,1H3
• InChIKey: LWGGYUYOYKBTDO-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 97.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol?

The IUPAC name of 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol (CID 171079843) is 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol.

What is the SMILES notation for 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol?

The canonical SMILES for 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol is CC1(C)CCCCC(c2cccc(CCC=O)c2)n2nccc2-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1cn2.CO.

What is the InChIKey of 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol?

The InChIKey is LWGGYUYOYKBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N5O2.CH4O/c1-38(2)15-4-3-10-35(26-9-5-7-25(19-26)8-6-18-46)45-36(14-17-42-45)30-20-28(11-12-32(30)39)47-37-31(24-44-23-27(38)22-43-44)29-13-16-41-34(29)21-33(37)40;1-2/h5,7,9,11-14,16-23,35,41H,3-4,6,8,10,15,24H2,1-2H3;2H,1H3.

What are the key properties of 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol?

3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol has a molecular weight of 665.79 g/mol, XLogP of 8.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol is sourced from PubChem (CID 171079843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).