CID 159019174

C117H160BCl5FI2N33O9S4 — CID 159019174

IUPAC—
SMILESC.C.C.C.C.C.C.CC(=O)NC12CCC(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C(N)=O)s3)(CC1)CC2.CC(=O)NC12CCC(c3nncs3)(CC1)CC2.CC(C)(O)C(C)(C)O.C[C@@H](N)C(N)=O.C[C@@H](Nc1cc(Cl)ncc1I)C(N)=O.Cl.Fc1cc(Cl)ncc1I.[H]/N=C/C(C#N)=C\c1ccc([B])[nH]1
InChIInChI=1S/C28H27N9OS.C20H25ClN6O2S.C20H23ClN6OS.C12H17N3OS.C8H6BN3.C8H9ClIN3O.C6H14O2.C5H2ClFIN.C3H8N2O.7CH4.ClH/c1-17(13-29)33-22-12-23(24-4-3-20-11-19(14-30)15-32-37(20)24)31-16-21(22)25-35-36-26(39-25)27-5-8-28(9-6-27,10-7-27)34-18(2)38;1-11(16(22)29)24-14-9-15(21)23-10-13(14)17-26-27-18(30-17)19-3-6-20(7-4-19,8-5-19)25-12(2)28;1-12(10-22)24-15-9-16(21)23-11-14(15)17-26-27-18(29-17)19-3-6-20(7-4-19,8-5-19)25-13(2)28;1-9(16)14-12-5-2-11(3-6-12,4-7-12)10-15-13-8-17-10;9-8-2-1-7(12-8)3-6(4-10)5-11;1-4(8(11)14)13-6-2-7(9)12-3-5(6)10;1-5(2,7)6(3,4)8;6-5-1-3(7)4(8)2-9-5;1-2(4)3(5)6;;;;;;;;/h3-4,11-12,15-17H,5-10H2,1-2H3,(H,31,33)(H,34,38);9-11H,3-8H2,1-2H3,(H2,22,29)(H,23,24)(H,25,28);9,11-12H,3-8H2,1-2H3,(H,23,24)(H,25,28);8H,2-7H2,1H3,(H,14,16);1-4,10,12H;2-4H,1H3,(H2,11,14)(H,12,13);7-8H,1-4H3;1-2H;2H,4H2,1H3,(H2,5,6);7*1H4;1H/b;;;;6-3+,10-4+;;;;;;;;;;;;/t17-,27?,28?;11-,19?,20?;12-,19?,20?;;;4-;;;2-;;;;;;;;/m111..1..1......../s1
InChIKeyNFHRYIMQKWOKJY-RBBIGNOVSA-N
MW2761.94 g/mol
LogP22.38
Rot. Bonds26

About CID 159019174

CID 159019174 (PubChem CID 159019174) has the molecular formula C117H160BCl5FI2N33O9S4 and a molecular weight of 2761.94 g/mol.

Molecular Properties

Compound NameCID 159019174
PubChem CID159019174
Molecular FormulaC117H160BCl5FI2N33O9S4
Molecular Weight2761.94 g/mol
Exact Mass2757.86
IUPAC Name—
SMILESC.C.C.C.C.C.C.CC(=O)NC12CCC(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C(N)=O)s3)(CC1)CC2.CC(=O)NC12CCC(c3nncs3)(CC1)CC2.CC(C)(O)C(C)(C)O.C[C@@H](N)C(N)=O.C[C@@H](Nc1cc(Cl)ncc1I)C(N)=O.Cl.Fc1cc(Cl)ncc1I.[H]/N=C/C(C#N)=C\c1ccc([B])[nH]1
InChIInChI=1S/C28H27N9OS.C20H25ClN6O2S.C20H23ClN6OS.C12H17N3OS.C8H6BN3.C8H9ClIN3O.C6H14O2.C5H2ClFIN.C3H8N2O.7CH4.ClH/c1-17(13-29)33-22-12-23(24-4-3-20-11-19(14-30)15-32-37(20)24)31-16-21(22)25-35-36-26(39-25)27-5-8-28(9-6-27,10-7-27)34-18(2)38;1-11(16(22)29)24-14-9-15(21)23-10-13(14)17-26-27-18(30-17)19-3-6-20(7-4-19,8-5-19)25-12(2)28;1-12(10-22)24-15-9-16(21)23-11-14(15)17-26-27-18(29-17)19-3-6-20(7-4-19,8-5-19)25-13(2)28;1-9(16)14-12-5-2-11(3-6-12,4-7-12)10-15-13-8-17-10;9-8-2-1-7(12-8)3-6(4-10)5-11;1-4(8(11)14)13-6-2-7(9)12-3-5(6)10;1-5(2,7)6(3,4)8;6-5-1-3(7)4(8)2-9-5;1-2(4)3(5)6;;;;;;;;/h3-4,11-12,15-17H,5-10H2,1-2H3,(H,31,33)(H,34,38);9-11H,3-8H2,1-2H3,(H2,22,29)(H,23,24)(H,25,28);9,11-12H,3-8H2,1-2H3,(H,23,24)(H,25,28);8H,2-7H2,1H3,(H,14,16);1-4,10,12H;2-4H,1H3,(H2,11,14)(H,12,13);7-8H,1-4H3;1-2H;2H,4H2,1H3,(H2,5,6);7*1H4;1H/b;;;;6-3+,10-4+;;;;;;;;;;;;/t17-,27?,28?;11-,19?,20?;12-,19?,20?;;;4-;;;2-;;;;;;;;/m111..1..1......../s1
InChIKeyNFHRYIMQKWOKJY-RBBIGNOVSA-N
XLogP22.38
TPSA679.94 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002761.94
LogP ≤ 522.38
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159019174?
The IUPAC name of CID 159019174 (CID 159019174) is not available.
What is the SMILES notation for CID 159019174?
The canonical SMILES for CID 159019174 is C.C.C.C.C.C.C.CC(=O)NC12CCC(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C#N)s3)(CC1)CC2.CC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4N[C@H](C)C(N)=O)s3)(CC1)CC2.CC(=O)NC12CCC(c3nncs3)(CC1)CC2.CC(C)(O)C(C)(C)O.C[C@@H](N)C(N)=O.C[C@@H](Nc1cc(Cl)ncc1I)C(N)=O.Cl.Fc1cc(Cl)ncc1I.[H]/N=C/C(C#N)=C\c1ccc([B])[nH]1.
What is the InChIKey of CID 159019174?
The InChIKey is NFHRYIMQKWOKJY-RBBIGNOVSA-N. The full InChI is InChI=1S/C28H27N9OS.C20H25ClN6O2S.C20H23ClN6OS.C12H17N3OS.C8H6BN3.C8H9ClIN3O.C6H14O2.C5H2ClFIN.C3H8N2O.7CH4.ClH/c1-17(13-29)33-22-12-23(24-4-3-20-11-19(14-30)15-32-37(20)24)31-16-21(22)25-35-36-26(39-25)27-5-8-28(9-6-27,10-7-27)34-18(2)38;1-11(16(22)29)24-14-9-15(21)23-10-13(14)17-26-27-18(30-17)19-3-6-20(7-4-19,8-5-19)25-12(2)28;1-12(10-22)24-15-9-16(21)23-11-14(15)17-26-27-18(29-17)19-3-6-20(7-4-19,8-5-19)25-13(2)28;1-9(16)14-12-5-2-11(3-6-12,4-7-12)10-15-13-8-17-10;9-8-2-1-7(12-8)3-6(4-10)5-11;1-4(8(11)14)13-6-2-7(9)12-3-5(6)10;1-5(2,7)6(3,4)8;6-5-1-3(7)4(8)2-9-5;1-2(4)3(5)6;;;;;;;;/h3-4,11-12,15-17H,5-10H2,1-2H3,(H,31,33)(H,34,38);9-11H,3-8H2,1-2H3,(H2,22,29)(H,23,24)(H,25,28);9,11-12H,3-8H2,1-2H3,(H,23,24)(H,25,28);8H,2-7H2,1H3,(H,14,16);1-4,10,12H;2-4H,1H3,(H2,11,14)(H,12,13);7-8H,1-4H3;1-2H;2H,4H2,1H3,(H2,5,6);7*1H4;1H/b;;;;6-3+,10-4+;;;;;;;;;;;;/t17-,27?,28?;11-,19?,20?;12-,19?,20?;;;4-;;;2-;;;;;;;;/m111..1..1......../s1.
What are the key properties of CID 159019174?
CID 159019174 has a molecular weight of 2761.94 g/mol, XLogP of 22.38, 26 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159019174 is sourced from PubChem (CID 159019174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).