CID 162015381

C119H107B2Br2F20N26O4S — CID 162015381

IUPAC—
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1C(F)(F)F)NC2(C)C.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C29H29F4N5O2.C24H21F4N5.2C21H16BrF4N5.C21H17F4N5.C3H7BO2.BHNS/c1-14-35-36-25-28(5,6)34-20-12-19(30)21(22(29(31,32)33)24(20)38(14)25)17-9-7-8-16-18(15-10-11-15)13-37(23(16)17)26(39)40-27(2,3)4;1-11-31-32-22-23(2,3)30-17-9-16(25)18(19(24(26,27)28)21(17)33(11)22)14-6-4-5-13-15(12-7-8-12)10-29-20(13)14;2*1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11;1-10-28-29-19-20(2,3)27-14-9-13(22)15(16(21(23,24)25)18(14)30(10)19)12-6-4-5-11-7-8-26-17(11)12;5-4(6)3-1-2-3;1-2-3/h7-9,12-13,15,34H,10-11H2,1-6H3;4-6,9-10,12,29-30H,7-8H2,1-3H3;2*4-8,27-28H,1-3H3;4-9,26-27H,1-3H3;3,5-6H,1-2H2;3H
InChIKeyBGXUDBZKOQOWOH-UHFFFAOYSA-N
MW2558.80 g/mol
LogP32.06
Rot. Bonds8

About CID 162015381

CID 162015381 (PubChem CID 162015381) has the molecular formula C119H107B2Br2F20N26O4S and a molecular weight of 2558.80 g/mol.

Molecular Properties

Compound NameCID 162015381
PubChem CID162015381
Molecular FormulaC119H107B2Br2F20N26O4S
Molecular Weight2558.80 g/mol
Exact Mass2555.69
IUPAC Name—
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1C(F)(F)F)NC2(C)C.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C29H29F4N5O2.C24H21F4N5.2C21H16BrF4N5.C21H17F4N5.C3H7BO2.BHNS/c1-14-35-36-25-28(5,6)34-20-12-19(30)21(22(29(31,32)33)24(20)38(14)25)17-9-7-8-16-18(15-10-11-15)13-37(23(16)17)26(39)40-27(2,3)4;1-11-31-32-22-23(2,3)30-17-9-16(25)18(19(24(26,27)28)21(17)33(11)22)14-6-4-5-13-15(12-7-8-12)10-29-20(13)14;2*1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11;1-10-28-29-19-20(2,3)27-14-9-13(22)15(16(21(23,24)25)18(14)30(10)19)12-6-4-5-11-7-8-26-17(11)12;5-4(6)3-1-2-3;1-2-3/h7-9,12-13,15,34H,10-11H2,1-6H3;4-6,9-10,12,29-30H,7-8H2,1-3H3;2*4-8,27-28H,1-3H3;4-9,26-27H,1-3H3;3,5-6H,1-2H2;3H
InChIKeyBGXUDBZKOQOWOH-UHFFFAOYSA-N
XLogP32.06
TPSA360.91 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002558.80
LogP ≤ 532.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162015381?
The IUPAC name of CID 162015381 (CID 162015381) is not available.
What is the SMILES notation for CID 162015381?
The canonical SMILES for CID 162015381 is Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(Br)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C5CC5)cn(C(=O)OC(C)(C)C)c34)c1C(F)(F)F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1C(F)(F)F)NC2(C)C.OB(O)C1CC1.[B]=NS.
What is the InChIKey of CID 162015381?
The InChIKey is BGXUDBZKOQOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O2.C24H21F4N5.2C21H16BrF4N5.C21H17F4N5.C3H7BO2.BHNS/c1-14-35-36-25-28(5,6)34-20-12-19(30)21(22(29(31,32)33)24(20)38(14)25)17-9-7-8-16-18(15-10-11-15)13-37(23(16)17)26(39)40-27(2,3)4;1-11-31-32-22-23(2,3)30-17-9-16(25)18(19(24(26,27)28)21(17)33(11)22)14-6-4-5-13-15(12-7-8-12)10-29-20(13)14;2*1-9-29-30-19-20(2,3)28-14-7-13(23)15(16(21(24,25)26)18(14)31(9)19)11-6-4-5-10-12(22)8-27-17(10)11;1-10-28-29-19-20(2,3)27-14-9-13(22)15(16(21(23,24)25)18(14)30(10)19)12-6-4-5-11-7-8-26-17(11)12;5-4(6)3-1-2-3;1-2-3/h7-9,12-13,15,34H,10-11H2,1-6H3;4-6,9-10,12,29-30H,7-8H2,1-3H3;2*4-8,27-28H,1-3H3;4-9,26-27H,1-3H3;3,5-6H,1-2H2;3H.
What are the key properties of CID 162015381?
CID 162015381 has a molecular weight of 2558.80 g/mol, XLogP of 32.06, 8 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162015381 is sourced from PubChem (CID 162015381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).