CID 157152864

C79H103B2Br3Cl5N28O5S — CID 157152864

IUPAC—
SMILESC.C.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Cc1cc(Cl)nc(Cl)n1.Cc1cc(N)nc(Cl)n1.Cc1nc(Cl)n2ccnc2c1Br.Cc1nc(Cl)nc(N)c1Br.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1ccc2cn[nH]c2c1.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1Br.OB(O)c1ccc2cn[nH]c2c1.[B]=NS
InChIInChI=1S/C23H27N7O.C16H22BrN5O.C9H18N2O.C7H7BN2O2.C7H5BrClN3.C5H5BrClN3.C5H4Cl2N2.C5H6ClN3.2CH4.BHNS/c1-14-19(16-3-4-17-12-26-28-18(17)11-16)21-25-7-10-30(21)22(27-14)29-8-5-23(6-9-29)13-31-15(2)20(23)24;1-10-12(17)14-19-5-8-22(14)15(20-10)21-6-3-16(4-7-21)9-23-11(2)13(16)18;1-7-8(10)9(6-12-7)2-4-11-5-3-9;11-8(12)6-2-1-5-4-9-10-7(5)3-6;1-4-5(8)6-10-2-3-12(6)7(9)11-4;1-2-3(6)4(8)10-5(7)9-2;1-3-2-4(6)9-5(7)8-3;1-3-2-4(7)9-5(6)8-3;;;1-2-3/h3-4,7,10-12,15,20H,5-6,8-9,13,24H2,1-2H3,(H,26,28);5,8,11,13H,3-4,6-7,9,18H2,1-2H3;7-8,11H,2-6,10H2,1H3;1-4,11-12H,(H,9,10);2-3H,1H3;1H3,(H2,8,9,10);2H,1H3;2H,1H3,(H2,7,8,9);2*1H4;3H/t15-,20+;11-,13+;7-,8+;;;;;;;;/m000......../s1
InChIKeyBPJCUISDZJUQHW-XGMCBKIWSA-N
MW1995.55 g/mol
LogP13.20
Rot. Bonds4

About CID 157152864

CID 157152864 (PubChem CID 157152864) has the molecular formula C79H103B2Br3Cl5N28O5S and a molecular weight of 1995.55 g/mol.

Molecular Properties

Compound NameCID 157152864
PubChem CID157152864
Molecular FormulaC79H103B2Br3Cl5N28O5S
Molecular Weight1995.55 g/mol
Exact Mass1989.46
IUPAC Name—
SMILESC.C.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Cc1cc(Cl)nc(Cl)n1.Cc1cc(N)nc(Cl)n1.Cc1nc(Cl)n2ccnc2c1Br.Cc1nc(Cl)nc(N)c1Br.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1ccc2cn[nH]c2c1.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1Br.OB(O)c1ccc2cn[nH]c2c1.[B]=NS
InChIInChI=1S/C23H27N7O.C16H22BrN5O.C9H18N2O.C7H7BN2O2.C7H5BrClN3.C5H5BrClN3.C5H4Cl2N2.C5H6ClN3.2CH4.BHNS/c1-14-19(16-3-4-17-12-26-28-18(17)11-16)21-25-7-10-30(21)22(27-14)29-8-5-23(6-9-29)13-31-15(2)20(23)24;1-10-12(17)14-19-5-8-22(14)15(20-10)21-6-3-16(4-7-21)9-23-11(2)13(16)18;1-7-8(10)9(6-12-7)2-4-11-5-3-9;11-8(12)6-2-1-5-4-9-10-7(5)3-6;1-4-5(8)6-10-2-3-12(6)7(9)11-4;1-2-3(6)4(8)10-5(7)9-2;1-3-2-4(6)9-5(7)8-3;1-3-2-4(7)9-5(6)8-3;;;1-2-3/h3-4,7,10-12,15,20H,5-6,8-9,13,24H2,1-2H3,(H,26,28);5,8,11,13H,3-4,6-7,9,18H2,1-2H3;7-8,11H,2-6,10H2,1H3;1-4,11-12H,(H,9,10);2-3H,1H3;1H3,(H2,8,9,10);2H,1H3;2H,1H3,(H2,7,8,9);2*1H4;3H/t15-,20+;11-,13+;7-,8+;;;;;;;;/m000......../s1
InChIKeyBPJCUISDZJUQHW-XGMCBKIWSA-N
XLogP13.20
TPSA454.39 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds4
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001995.55
LogP ≤ 513.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

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 157152864?
The IUPAC name of CID 157152864 (CID 157152864) is not available.
What is the SMILES notation for CID 157152864?
The canonical SMILES for CID 157152864 is C.C.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Cc1cc(Cl)nc(Cl)n1.Cc1cc(N)nc(Cl)n1.Cc1nc(Cl)n2ccnc2c1Br.Cc1nc(Cl)nc(N)c1Br.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1ccc2cn[nH]c2c1.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1Br.OB(O)c1ccc2cn[nH]c2c1.[B]=NS.
What is the InChIKey of CID 157152864?
The InChIKey is BPJCUISDZJUQHW-XGMCBKIWSA-N. The full InChI is InChI=1S/C23H27N7O.C16H22BrN5O.C9H18N2O.C7H7BN2O2.C7H5BrClN3.C5H5BrClN3.C5H4Cl2N2.C5H6ClN3.2CH4.BHNS/c1-14-19(16-3-4-17-12-26-28-18(17)11-16)21-25-7-10-30(21)22(27-14)29-8-5-23(6-9-29)13-31-15(2)20(23)24;1-10-12(17)14-19-5-8-22(14)15(20-10)21-6-3-16(4-7-21)9-23-11(2)13(16)18;1-7-8(10)9(6-12-7)2-4-11-5-3-9;11-8(12)6-2-1-5-4-9-10-7(5)3-6;1-4-5(8)6-10-2-3-12(6)7(9)11-4;1-2-3(6)4(8)10-5(7)9-2;1-3-2-4(6)9-5(7)8-3;1-3-2-4(7)9-5(6)8-3;;;1-2-3/h3-4,7,10-12,15,20H,5-6,8-9,13,24H2,1-2H3,(H,26,28);5,8,11,13H,3-4,6-7,9,18H2,1-2H3;7-8,11H,2-6,10H2,1H3;1-4,11-12H,(H,9,10);2-3H,1H3;1H3,(H2,8,9,10);2H,1H3;2H,1H3,(H2,7,8,9);2*1H4;3H/t15-,20+;11-,13+;7-,8+;;;;;;;;/m000......../s1.
What are the key properties of CID 157152864?
CID 157152864 has a molecular weight of 1995.55 g/mol, XLogP of 13.20, 4 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157152864 is sourced from PubChem (CID 157152864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).