CID 159685756

C115H137BBrN11O21 — CID 159685756

IUPAC—
SMILESC1=Nc2ccccc2C1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.[B]C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H30N4O4.C24H30N2O5.C24H28N2O5.C14H12BrNO3.C10H16BNO2.C8H7N.C6H14O2/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26;2*1-5-29-22(27)18-8-10-19(11-9-18)30-21-20(7-6-14-25-21)17-12-15-26(16-13-17)23(28)31-24(2,3)4;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-4-8-7(3-1)5-6-9-8;1-5(2,7)6(3,4)8/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32);6-11,14,17H,5,12-13,15-16H2,1-4H3;6-12,14H,5,13,15-16H2,1-4H3;3-9H,2H2,1H3;4H,5-7H2,1-3H3;1-4,6H,5H2;7-8H,1-4H3
InChIKeySIDBIHSMVNICOU-UHFFFAOYSA-N
MW2100.13 g/mol
LogP24.30
Rot. Bonds20

About CID 159685756

CID 159685756 (PubChem CID 159685756) has the molecular formula C115H137BBrN11O21 and a molecular weight of 2100.13 g/mol.

Molecular Properties

Compound NameCID 159685756
PubChem CID159685756
Molecular FormulaC115H137BBrN11O21
Molecular Weight2100.13 g/mol
Exact Mass2097.93
IUPAC Name—
SMILESC1=Nc2ccccc2C1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.[B]C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H30N4O4.C24H30N2O5.C24H28N2O5.C14H12BrNO3.C10H16BNO2.C8H7N.C6H14O2/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26;2*1-5-29-22(27)18-8-10-19(11-9-18)30-21-20(7-6-14-25-21)17-12-15-26(16-13-17)23(28)31-24(2,3)4;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-4-8-7(3-1)5-6-9-8;1-5(2,7)6(3,4)8/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32);6-11,14,17H,5,12-13,15-16H2,1-4H3;6-12,14H,5,13,15-16H2,1-4H3;3-9H,2H2,1H3;4H,5-7H2,1-3H3;1-4,6H,5H2;7-8H,1-4H3
InChIKeySIDBIHSMVNICOU-UHFFFAOYSA-N
XLogP24.30
TPSA384.11 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.13
LogP ≤ 524.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159685756?
The IUPAC name of CID 159685756 (CID 159685756) is not available.
What is the SMILES notation for CID 159685756?
The canonical SMILES for CID 159685756 is C1=Nc2ccccc2C1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.[B]C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 159685756?
The InChIKey is SIDBIHSMVNICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4.C24H30N2O5.C24H28N2O5.C14H12BrNO3.C10H16BNO2.C8H7N.C6H14O2/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26;2*1-5-29-22(27)18-8-10-19(11-9-18)30-21-20(7-6-14-25-21)17-12-15-26(16-13-17)23(28)31-24(2,3)4;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-4-8-7(3-1)5-6-9-8;1-5(2,7)6(3,4)8/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32);6-11,14,17H,5,12-13,15-16H2,1-4H3;6-12,14H,5,13,15-16H2,1-4H3;3-9H,2H2,1H3;4H,5-7H2,1-3H3;1-4,6H,5H2;7-8H,1-4H3.
What are the key properties of CID 159685756?
CID 159685756 has a molecular weight of 2100.13 g/mol, XLogP of 24.30, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159685756 is sourced from PubChem (CID 159685756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).