CID 160634168

C57H72Br3F3N15O7P — CID 160634168

IUPAC—
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)CC(F)(F)F)c(=O)[nH]1.CCC(=O)O.CCc1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.O=P(Br)(Br)Br
InChIInChI=1S/C19H22F3N5O2.C19H23N5O.C16H21N5O.C3H6O2.Br3OP/c1-12-9-27(10-13-5-3-2-4-6-13)11-14(12)17-24-18(29)15(25-26-17)8-23-16(28)7-19(20,21)22;1-3-17-20-9-16-19(25)21-18(22-24(16)17)15-12-23(10-13(15)2)11-14-7-5-4-6-8-14;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;1-2-3(4)5;1-5(2,3)4/h2-6,12,14H,7-11H2,1H3,(H,23,28)(H,24,26,29);4-9,13,15H,3,10-12H2,1-2H3,(H,21,22,25);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2H2,1H3,(H,4,5);
InChIKeyRIHXOTGLVSKEEE-UHFFFAOYSA-N
MW1406.98 g/mol
LogP8.80
Rot. Bonds15

About CID 160634168

CID 160634168 (PubChem CID 160634168) has the molecular formula C57H72Br3F3N15O7P and a molecular weight of 1406.98 g/mol.

Molecular Properties

Compound NameCID 160634168
PubChem CID160634168
Molecular FormulaC57H72Br3F3N15O7P
Molecular Weight1406.98 g/mol
Exact Mass1403.30
IUPAC Name—
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)CC(F)(F)F)c(=O)[nH]1.CCC(=O)O.CCc1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.O=P(Br)(Br)Br
InChIInChI=1S/C19H22F3N5O2.C19H23N5O.C16H21N5O.C3H6O2.Br3OP/c1-12-9-27(10-13-5-3-2-4-6-13)11-14(12)17-24-18(29)15(25-26-17)8-23-16(28)7-19(20,21)22;1-3-17-20-9-16-19(25)21-18(22-24(16)17)15-12-23(10-13(15)2)11-14-7-5-4-6-8-14;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;1-2-3(4)5;1-5(2,3)4/h2-6,12,14H,7-11H2,1H3,(H,23,28)(H,24,26,29);4-9,13,15H,3,10-12H2,1-2H3,(H,21,22,25);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2H2,1H3,(H,4,5);
InChIKeyRIHXOTGLVSKEEE-UHFFFAOYSA-N
XLogP8.80
TPSA299.54 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.98
LogP ≤ 58.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160634168?
The IUPAC name of CID 160634168 (CID 160634168) is not available.
What is the SMILES notation for CID 160634168?
The canonical SMILES for CID 160634168 is CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)CC(F)(F)F)c(=O)[nH]1.CCC(=O)O.CCc1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.O=P(Br)(Br)Br.
What is the InChIKey of CID 160634168?
The InChIKey is RIHXOTGLVSKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2.C19H23N5O.C16H21N5O.C3H6O2.Br3OP/c1-12-9-27(10-13-5-3-2-4-6-13)11-14(12)17-24-18(29)15(25-26-17)8-23-16(28)7-19(20,21)22;1-3-17-20-9-16-19(25)21-18(22-24(16)17)15-12-23(10-13(15)2)11-14-7-5-4-6-8-14;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;1-2-3(4)5;1-5(2,3)4/h2-6,12,14H,7-11H2,1H3,(H,23,28)(H,24,26,29);4-9,13,15H,3,10-12H2,1-2H3,(H,21,22,25);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2H2,1H3,(H,4,5);.
What are the key properties of CID 160634168?
CID 160634168 has a molecular weight of 1406.98 g/mol, XLogP of 8.80, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160634168 is sourced from PubChem (CID 160634168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).