CID 158897266

C98H136B2Br2Cl6N24O6S2 — CID 158897266

IUPAC—
SMILESCC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.Cl.N/N=N/N.Nc1cccc(Br)c1Cl
InChIInChI=1S/C26H35ClN6OS.C22H27ClN6.C20H30BrN5OS.2C12H17BClNO2.C6H5BrClN.ClH.H4N4/c1-17-21(18-7-5-8-19(28)22(18)27)23-29-13-16-33(23)24(30-17)32-14-11-26(12-15-32)10-6-9-20(26)31-35(34)25(2,3)4;1-14-18(15-4-2-5-16(24)19(15)23)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;2*1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;7-4-2-1-3-5(9)6(4)8;;1-3-4-2/h5,7-8,13,16,20,31H,6,9-12,14-15,28H2,1-4H3;2,4-5,10,13,17H,3,6-9,11-12,24-25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;2*5-7H,15H2,1-4H3;1-3H,9H2;1H;(H2,1,4)(H2,2,3)/t20-,35-;17-;15-,28-;;;;;/m111...../s1
InChIKeyBAMXTTOYMSQICA-UJAPCWNKSA-N
MW2204.61 g/mol
LogP19.90
Rot. Bonds11

About CID 158897266

CID 158897266 (PubChem CID 158897266) has the molecular formula C98H136B2Br2Cl6N24O6S2 and a molecular weight of 2204.61 g/mol.

Molecular Properties

Compound NameCID 158897266
PubChem CID158897266
Molecular FormulaC98H136B2Br2Cl6N24O6S2
Molecular Weight2204.61 g/mol
Exact Mass2198.72
IUPAC Name—
SMILESCC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.Cl.N/N=N/N.Nc1cccc(Br)c1Cl
InChIInChI=1S/C26H35ClN6OS.C22H27ClN6.C20H30BrN5OS.2C12H17BClNO2.C6H5BrClN.ClH.H4N4/c1-17-21(18-7-5-8-19(28)22(18)27)23-29-13-16-33(23)24(30-17)32-14-11-26(12-15-32)10-6-9-20(26)31-35(34)25(2,3)4;1-14-18(15-4-2-5-16(24)19(15)23)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;2*1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;7-4-2-1-3-5(9)6(4)8;;1-3-4-2/h5,7-8,13,16,20,31H,6,9-12,14-15,28H2,1-4H3;2,4-5,10,13,17H,3,6-9,11-12,24-25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;2*5-7H,15H2,1-4H3;1-3H,9H2;1H;(H2,1,4)(H2,2,3)/t20-,35-;17-;15-,28-;;;;;/m111...../s1
InChIKeyBAMXTTOYMSQICA-UJAPCWNKSA-N
XLogP19.90
TPSA428.29 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.61
LogP ≤ 519.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158897266?
The IUPAC name of CID 158897266 (CID 158897266) is not available.
What is the SMILES notation for CID 158897266?
The canonical SMILES for CID 158897266 is CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1-c1cccc(N)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.Cl.N/N=N/N.Nc1cccc(Br)c1Cl.
What is the InChIKey of CID 158897266?
The InChIKey is BAMXTTOYMSQICA-UJAPCWNKSA-N. The full InChI is InChI=1S/C26H35ClN6OS.C22H27ClN6.C20H30BrN5OS.2C12H17BClNO2.C6H5BrClN.ClH.H4N4/c1-17-21(18-7-5-8-19(28)22(18)27)23-29-13-16-33(23)24(30-17)32-14-11-26(12-15-32)10-6-9-20(26)31-35(34)25(2,3)4;1-14-18(15-4-2-5-16(24)19(15)23)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;2*1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;7-4-2-1-3-5(9)6(4)8;;1-3-4-2/h5,7-8,13,16,20,31H,6,9-12,14-15,28H2,1-4H3;2,4-5,10,13,17H,3,6-9,11-12,24-25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;2*5-7H,15H2,1-4H3;1-3H,9H2;1H;(H2,1,4)(H2,2,3)/t20-,35-;17-;15-,28-;;;;;/m111...../s1.
What are the key properties of CID 158897266?
CID 158897266 has a molecular weight of 2204.61 g/mol, XLogP of 19.90, 11 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158897266 is sourced from PubChem (CID 158897266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).