CID 161198611

C137H122BBr4Cl11F7N13O17P — CID 161198611

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.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)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/C29H29ClFN3O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-13(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/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-13H,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;
InChIKeyDVSISENXTNDTMB-UHFFFAOYSA-N
MW3106.93 g/mol
LogP38.30
Rot. Bonds22

About CID 161198611

CID 161198611 (PubChem CID 161198611) has the molecular formula C137H122BBr4Cl11F7N13O17P and a molecular weight of 3106.93 g/mol.

Molecular Properties

Compound NameCID 161198611
PubChem CID161198611
Molecular FormulaC137H122BBr4Cl11F7N13O17P
Molecular Weight3106.93 g/mol
Exact Mass3096.21
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.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)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/C29H29ClFN3O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-13(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/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-13H,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;
InChIKeyDVSISENXTNDTMB-UHFFFAOYSA-N
XLogP38.30
TPSA407.58 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003106.93
LogP ≤ 538.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 161198611?
The IUPAC name of CID 161198611 (CID 161198611) is not available.
What is the SMILES notation for CID 161198611?
The canonical SMILES for CID 161198611 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.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)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 161198611?
The InChIKey is DVSISENXTNDTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.Cl3OP/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-13(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/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-13H,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 161198611?
CID 161198611 has a molecular weight of 3106.93 g/mol, XLogP of 38.30, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161198611 is sourced from PubChem (CID 161198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).