CID 159933478

C51H67F2N19O5 — CID 159933478

IUPAC—
SMILESC.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N
InChIInChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.CH4.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;1H4;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5)
InChIKeyNZYBBXFVQCCBCW-UHFFFAOYSA-N
MW1064.22 g/mol
LogP7.33
Rot. Bonds12

About CID 159933478

CID 159933478 (PubChem CID 159933478) has the molecular formula C51H67F2N19O5 and a molecular weight of 1064.22 g/mol.

Molecular Properties

Compound NameCID 159933478
PubChem CID159933478
Molecular FormulaC51H67F2N19O5
Molecular Weight1064.22 g/mol
Exact Mass1063.55
IUPAC Name—
SMILESC.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N
InChIInChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.CH4.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;1H4;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5)
InChIKeyNZYBBXFVQCCBCW-UHFFFAOYSA-N
XLogP7.33
TPSA358.23 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001064.22
LogP ≤ 57.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159933478?
The IUPAC name of CID 159933478 (CID 159933478) is not available.
What is the SMILES notation for CID 159933478?
The canonical SMILES for CID 159933478 is C.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N.
What is the InChIKey of CID 159933478?
The InChIKey is NZYBBXFVQCCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.CH4.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;1H4;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5).
What are the key properties of CID 159933478?
CID 159933478 has a molecular weight of 1064.22 g/mol, XLogP of 7.33, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159933478 is sourced from PubChem (CID 159933478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).