CID 159542306

C72H75Br3F6N15O7P — CID 159542306

IUPAC—
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cc(F)c(F)cc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cc(F)c(F)cc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cc(F)c(F)cc1C(=O)O.O=P(Br)(Br)Br
InChIInChI=1S/C24H25F2N5O2.C24H23F2N5O.C16H21N5O.C8H6F2O2.Br3OP/c1-14-8-19(25)20(26)9-17(14)23(32)27-10-21-24(33)28-22(30-29-21)18-13-31(11-15(18)2)12-16-6-4-3-5-7-16;1-14-8-19(25)20(26)9-17(14)23-27-10-21-24(32)28-22(29-31(21)23)18-13-30(11-15(18)2)12-16-6-4-3-5-7-16;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;1-4-2-6(9)7(10)3-5(4)8(11)12;1-5(2,3)4/h3-9,15,18H,10-13H2,1-2H3,(H,27,32)(H,28,30,33);3-10,15,18H,11-13H2,1-2H3,(H,28,29,32);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-3H,1H3,(H,11,12);
InChIKeyMEJIDNGBNNYDEG-UHFFFAOYSA-N
MW1647.16 g/mol
LogP12.93
Rot. Bonds15

About CID 159542306

CID 159542306 (PubChem CID 159542306) has the molecular formula C72H75Br3F6N15O7P and a molecular weight of 1647.16 g/mol.

Molecular Properties

Compound NameCID 159542306
PubChem CID159542306
Molecular FormulaC72H75Br3F6N15O7P
Molecular Weight1647.16 g/mol
Exact Mass1643.32
IUPAC Name—
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cc(F)c(F)cc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cc(F)c(F)cc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cc(F)c(F)cc1C(=O)O.O=P(Br)(Br)Br
InChIInChI=1S/C24H25F2N5O2.C24H23F2N5O.C16H21N5O.C8H6F2O2.Br3OP/c1-14-8-19(25)20(26)9-17(14)23(32)27-10-21-24(33)28-22(30-29-21)18-13-31(11-15(18)2)12-16-6-4-3-5-7-16;1-14-8-19(25)20(26)9-17(14)23-27-10-21-24(32)28-22(29-31(21)23)18-13-30(11-15(18)2)12-16-6-4-3-5-7-16;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;1-4-2-6(9)7(10)3-5(4)8(11)12;1-5(2,3)4/h3-9,15,18H,10-13H2,1-2H3,(H,27,32)(H,28,30,33);3-10,15,18H,11-13H2,1-2H3,(H,28,29,32);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-3H,1H3,(H,11,12);
InChIKeyMEJIDNGBNNYDEG-UHFFFAOYSA-N
XLogP12.93
TPSA299.54 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.16
LogP ≤ 512.93
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 159542306?
The IUPAC name of CID 159542306 (CID 159542306) is not available.
What is the SMILES notation for CID 159542306?
The canonical SMILES for CID 159542306 is CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cc(F)c(F)cc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cc(F)c(F)cc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cc(F)c(F)cc1C(=O)O.O=P(Br)(Br)Br.
What is the InChIKey of CID 159542306?
The InChIKey is MEJIDNGBNNYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2.C24H23F2N5O.C16H21N5O.C8H6F2O2.Br3OP/c1-14-8-19(25)20(26)9-17(14)23(32)27-10-21-24(33)28-22(30-29-21)18-13-31(11-15(18)2)12-16-6-4-3-5-7-16;1-14-8-19(25)20(26)9-17(14)23-27-10-21-24(32)28-22(29-31(21)23)18-13-30(11-15(18)2)12-16-6-4-3-5-7-16;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;1-4-2-6(9)7(10)3-5(4)8(11)12;1-5(2,3)4/h3-9,15,18H,10-13H2,1-2H3,(H,27,32)(H,28,30,33);3-10,15,18H,11-13H2,1-2H3,(H,28,29,32);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-3H,1H3,(H,11,12);.
What are the key properties of CID 159542306?
CID 159542306 has a molecular weight of 1647.16 g/mol, XLogP of 12.93, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159542306 is sourced from PubChem (CID 159542306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).