CID 158293219

C71H86Br3N18O7P — CID 158293219

IUPAC—
SMILESC.C.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cnccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cnccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cnccc1C(=O)O.O=P(Br)(Br)Br
InChIInChI=1S/C23H26N6O2.C23H24N6O.C16H21N5O.C7H7NO2.2CH4.Br3OP/c1-15-10-24-9-8-18(15)22(30)25-11-20-23(31)26-21(28-27-20)19-14-29(12-16(19)2)13-17-6-4-3-5-7-17;1-15-10-24-9-8-18(15)22-25-11-20-23(30)26-21(27-29(20)22)19-14-28(12-16(19)2)13-17-6-4-3-5-7-17;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;1-5-4-8-3-2-6(5)7(9)10;;;1-5(2,3)4/h3-10,16,19H,11-14H2,1-2H3,(H,25,30)(H,26,28,31);3-11,16,19H,12-14H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-4H,1H3,(H,9,10);2*1H4;
InChIKeyGLPIAXFCOLWXQY-UHFFFAOYSA-N
MW1574.27 g/mol
LogP11.56
Rot. Bonds15

About CID 158293219

CID 158293219 (PubChem CID 158293219) has the molecular formula C71H86Br3N18O7P and a molecular weight of 1574.27 g/mol.

Molecular Properties

Compound NameCID 158293219
PubChem CID158293219
Molecular FormulaC71H86Br3N18O7P
Molecular Weight1574.27 g/mol
Exact Mass1570.42
IUPAC Name—
SMILESC.C.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cnccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cnccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cnccc1C(=O)O.O=P(Br)(Br)Br
InChIInChI=1S/C23H26N6O2.C23H24N6O.C16H21N5O.C7H7NO2.2CH4.Br3OP/c1-15-10-24-9-8-18(15)22(30)25-11-20-23(31)26-21(28-27-20)19-14-29(12-16(19)2)13-17-6-4-3-5-7-17;1-15-10-24-9-8-18(15)22-25-11-20-23(30)26-21(27-29(20)22)19-14-28(12-16(19)2)13-17-6-4-3-5-7-17;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;1-5-4-8-3-2-6(5)7(9)10;;;1-5(2,3)4/h3-10,16,19H,11-14H2,1-2H3,(H,25,30)(H,26,28,31);3-11,16,19H,12-14H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-4H,1H3,(H,9,10);2*1H4;
InChIKeyGLPIAXFCOLWXQY-UHFFFAOYSA-N
XLogP11.56
TPSA338.21 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001574.27
LogP ≤ 511.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 158293219 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158293219?
The IUPAC name of CID 158293219 (CID 158293219) is not available.
What is the SMILES notation for CID 158293219?
The canonical SMILES for CID 158293219 is C.C.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1cnccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1cnccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1cnccc1C(=O)O.O=P(Br)(Br)Br.
What is the InChIKey of CID 158293219?
The InChIKey is GLPIAXFCOLWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.C23H24N6O.C16H21N5O.C7H7NO2.2CH4.Br3OP/c1-15-10-24-9-8-18(15)22(30)25-11-20-23(31)26-21(28-27-20)19-14-29(12-16(19)2)13-17-6-4-3-5-7-17;1-15-10-24-9-8-18(15)22-25-11-20-23(30)26-21(27-29(20)22)19-14-28(12-16(19)2)13-17-6-4-3-5-7-17;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;1-5-4-8-3-2-6(5)7(9)10;;;1-5(2,3)4/h3-10,16,19H,11-14H2,1-2H3,(H,25,30)(H,26,28,31);3-11,16,19H,12-14H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-4H,1H3,(H,9,10);2*1H4;.
What are the key properties of CID 158293219?
CID 158293219 has a molecular weight of 1574.27 g/mol, XLogP of 11.56, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158293219 is sourced from PubChem (CID 158293219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).