CID 162162876

C120H137BBrCl13FN28O13 — CID 162162876

IUPAC—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F
InChIInChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*4-6H,10H2,1-3H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t16-;;;;8-;;;;;/m0...0...../s1
InChIKeyWOFKEOXSFGMRAF-WVUCMNAISA-N
MW2750.20 g/mol
LogP27.98
Rot. Bonds15

About CID 162162876

CID 162162876 (PubChem CID 162162876) has the molecular formula C120H137BBrCl13FN28O13 and a molecular weight of 2750.20 g/mol.

Molecular Properties

Compound NameCID 162162876
PubChem CID162162876
Molecular FormulaC120H137BBrCl13FN28O13
Molecular Weight2750.20 g/mol
Exact Mass2741.61
IUPAC Name—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F
InChIInChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*4-6H,10H2,1-3H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t16-;;;;8-;;;;;/m0...0...../s1
InChIKeyWOFKEOXSFGMRAF-WVUCMNAISA-N
XLogP27.98
TPSA562.48 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds15
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002750.20
LogP ≤ 527.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162162876?
The IUPAC name of CID 162162876 (CID 162162876) is not available.
What is the SMILES notation for CID 162162876?
The canonical SMILES for CID 162162876 is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.
What is the InChIKey of CID 162162876?
The InChIKey is WOFKEOXSFGMRAF-WVUCMNAISA-N. The full InChI is InChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*4-6H,10H2,1-3H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t16-;;;;8-;;;;;/m0...0...../s1.
What are the key properties of CID 162162876?
CID 162162876 has a molecular weight of 2750.20 g/mol, XLogP of 27.98, 15 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162162876 is sourced from PubChem (CID 162162876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).