CID 159677087

C108H93BBr4Cl10F6N10O15P — CID 159677087

IUPAC—
SMILESC1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-5(2,3)4/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;
InChIKeyGFWAPXIYTHZXNV-UHFFFAOYSA-N
MW2600.91 g/mol
LogP31.34
Rot. Bonds17

About CID 159677087

CID 159677087 (PubChem CID 159677087) has the molecular formula C108H93BBr4Cl10F6N10O15P and a molecular weight of 2600.91 g/mol.

Molecular Properties

Compound NameCID 159677087
PubChem CID159677087
Molecular FormulaC108H93BBr4Cl10F6N10O15P
Molecular Weight2600.91 g/mol
Exact Mass2591.02
IUPAC Name—
SMILESC1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-5(2,3)4/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;
InChIKeyGFWAPXIYTHZXNV-UHFFFAOYSA-N
XLogP31.34
TPSA360.22 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002600.91
LogP ≤ 531.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 159677087 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 159677087?
The IUPAC name of CID 159677087 (CID 159677087) is not available.
What is the SMILES notation for CID 159677087?
The canonical SMILES for CID 159677087 is C1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl.
What is the InChIKey of CID 159677087?
The InChIKey is GFWAPXIYTHZXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-5(2,3)4/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;.
What are the key properties of CID 159677087?
CID 159677087 has a molecular weight of 2600.91 g/mol, XLogP of 31.34, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159677087 is sourced from PubChem (CID 159677087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).