CID 159030115

C79H80F6N14O5 — CID 159030115

IUPAC—
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.O=O.[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C30H28F3N5O.C17H13N3O2.C17H4.C13H18F3N3.2CH4.HN3.O2.4H2/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;;;1-3-2;1-2;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;1H,2H3;2-3,8H,4-7,9,17H2,1H3;2*1H4;1H;;4*1H
InChIKeyJUTWGRHKZSUJBG-UHFFFAOYSA-N
MW1419.59 g/mol
LogP12.75
Rot. Bonds8

About CID 159030115

CID 159030115 (PubChem CID 159030115) has the molecular formula C79H80F6N14O5 and a molecular weight of 1419.59 g/mol.

Molecular Properties

Compound NameCID 159030115
PubChem CID159030115
Molecular FormulaC79H80F6N14O5
Molecular Weight1419.59 g/mol
Exact Mass1418.63
IUPAC Name—
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.O=O.[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C30H28F3N5O.C17H13N3O2.C17H4.C13H18F3N3.2CH4.HN3.O2.4H2/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;;;1-3-2;1-2;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;1H,2H3;2-3,8H,4-7,9,17H2,1H3;2*1H4;1H;;4*1H
InChIKeyJUTWGRHKZSUJBG-UHFFFAOYSA-N
XLogP12.75
TPSA237.12 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.59
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159030115?
The IUPAC name of CID 159030115 (CID 159030115) is not available.
What is the SMILES notation for CID 159030115?
The canonical SMILES for CID 159030115 is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.O=O.[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.
What is the InChIKey of CID 159030115?
The InChIKey is JUTWGRHKZSUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C17H13N3O2.C17H4.C13H18F3N3.2CH4.HN3.O2.4H2/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;;;1-3-2;1-2;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;1H,2H3;2-3,8H,4-7,9,17H2,1H3;2*1H4;1H;;4*1H.
What are the key properties of CID 159030115?
CID 159030115 has a molecular weight of 1419.59 g/mol, XLogP of 12.75, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159030115 is sourced from PubChem (CID 159030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).