CID 158903992

C76H98BBr2F6N24O6S — CID 158903992

IUPAC—
SMILESCC(C)(C)Nc1ncc(Br)cc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(Br)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)OC(=O)N1CCCCC1.[B]=NS
InChIInChI=1S/C25H31BrF2N8O2.C25H32F2N8O2.C16H15BrF2N6.C10H19NO2.BHNS/c1-24(2,3)30-21-16(13-15(26)14-29-21)22-31-32-33-36(22)18-8-7-17(19(27)20(18)28)34-9-11-35(12-10-34)23(37)38-25(4,5)6;1-24(2,3)29-21-16(8-7-11-28-21)22-30-31-32-35(22)18-10-9-17(19(26)20(18)27)33-12-14-34(15-13-33)23(36)37-25(4,5)6;1-16(2,3)21-14-9(5-4-8-20-14)15-22-23-24-25(15)11-7-6-10(17)12(18)13(11)19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3/h7-8,13-14H,9-12H2,1-6H3,(H,29,30);7-11H,12-15H2,1-6H3,(H,28,29);4-8H,1-3H3,(H,20,21);4-8H2,1-3H3;3H
InChIKeyZSWFHRHGVNRCIE-UHFFFAOYSA-N
MW1760.46 g/mol
LogP15.87
Rot. Bonds11

About CID 158903992

CID 158903992 (PubChem CID 158903992) has the molecular formula C76H98BBr2F6N24O6S and a molecular weight of 1760.46 g/mol.

Molecular Properties

Compound NameCID 158903992
PubChem CID158903992
Molecular FormulaC76H98BBr2F6N24O6S
Molecular Weight1760.46 g/mol
Exact Mass1757.62
IUPAC Name—
SMILESCC(C)(C)Nc1ncc(Br)cc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(Br)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)OC(=O)N1CCCCC1.[B]=NS
InChIInChI=1S/C25H31BrF2N8O2.C25H32F2N8O2.C16H15BrF2N6.C10H19NO2.BHNS/c1-24(2,3)30-21-16(13-15(26)14-29-21)22-31-32-33-36(22)18-8-7-17(19(27)20(18)28)34-9-11-35(12-10-34)23(37)38-25(4,5)6;1-24(2,3)29-21-16(8-7-11-28-21)22-30-31-32-35(22)18-10-9-17(19(26)20(18)27)33-12-14-34(15-13-33)23(36)37-25(4,5)6;1-16(2,3)21-14-9(5-4-8-20-14)15-22-23-24-25(15)11-7-6-10(17)12(18)13(11)19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3/h7-8,13-14H,9-12H2,1-6H3,(H,29,30);7-11H,12-15H2,1-6H3,(H,28,29);4-8H,1-3H3,(H,20,21);4-8H2,1-3H3;3H
InChIKeyZSWFHRHGVNRCIE-UHFFFAOYSA-N
XLogP15.87
TPSA313.02 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.46
LogP ≤ 515.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 158903992?
The IUPAC name of CID 158903992 (CID 158903992) is not available.
What is the SMILES notation for CID 158903992?
The canonical SMILES for CID 158903992 is CC(C)(C)Nc1ncc(Br)cc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(Br)c(F)c1F.CC(C)(C)Nc1ncccc1-c1nnnn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.CC(C)(C)OC(=O)N1CCCCC1.[B]=NS.
What is the InChIKey of CID 158903992?
The InChIKey is ZSWFHRHGVNRCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF2N8O2.C25H32F2N8O2.C16H15BrF2N6.C10H19NO2.BHNS/c1-24(2,3)30-21-16(13-15(26)14-29-21)22-31-32-33-36(22)18-8-7-17(19(27)20(18)28)34-9-11-35(12-10-34)23(37)38-25(4,5)6;1-24(2,3)29-21-16(8-7-11-28-21)22-30-31-32-35(22)18-10-9-17(19(26)20(18)27)33-12-14-34(15-13-33)23(36)37-25(4,5)6;1-16(2,3)21-14-9(5-4-8-20-14)15-22-23-24-25(15)11-7-6-10(17)12(18)13(11)19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3/h7-8,13-14H,9-12H2,1-6H3,(H,29,30);7-11H,12-15H2,1-6H3,(H,28,29);4-8H,1-3H3,(H,20,21);4-8H2,1-3H3;3H.
What are the key properties of CID 158903992?
CID 158903992 has a molecular weight of 1760.46 g/mol, XLogP of 15.87, 11 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158903992 is sourced from PubChem (CID 158903992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).