CID 157174063

C69H68BBrF4N10O8S3 — CID 157174063

IUPAC—
SMILESBrc1ccc2nccnc2c1.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.S.S=S
InChIInChI=1S/C31H25F2N5O3.C29H32BF2N3O5.C8H5BrN2.CH4.S2.H2S/c1-18(39)31-23-6-2-3-8-26(23)38(36-31)17-29(41)37-16-21(32)15-27(37)28(40)14-20-5-4-7-22(30(20)33)19-9-10-24-25(13-19)35-12-11-34-24;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-1-2-7-8(5-6)11-4-3-10-7;;1-2;/h2-13,21,27H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-5H;1H4;;1H2/t21-,27+;19-,23+;;;;/m11..../s1
InChIKeyANUOJMFWMGUSOY-JBUAKNSMSA-N
MW1428.27 g/mol
LogP11.30
Rot. Bonds14

About CID 157174063

CID 157174063 (PubChem CID 157174063) has the molecular formula C69H68BBrF4N10O8S3 and a molecular weight of 1428.27 g/mol.

Molecular Properties

Compound NameCID 157174063
PubChem CID157174063
Molecular FormulaC69H68BBrF4N10O8S3
Molecular Weight1428.27 g/mol
Exact Mass1426.36
IUPAC Name—
SMILESBrc1ccc2nccnc2c1.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.S.S=S
InChIInChI=1S/C31H25F2N5O3.C29H32BF2N3O5.C8H5BrN2.CH4.S2.H2S/c1-18(39)31-23-6-2-3-8-26(23)38(36-31)17-29(41)37-16-21(32)15-27(37)28(40)14-20-5-4-7-22(30(20)33)19-9-10-24-25(13-19)35-12-11-34-24;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-1-2-7-8(5-6)11-4-3-10-7;;1-2;/h2-13,21,27H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-5H;1H4;;1H2/t21-,27+;19-,23+;;;;/m11..../s1
InChIKeyANUOJMFWMGUSOY-JBUAKNSMSA-N
XLogP11.30
TPSA214.56 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.27
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157174063?
The IUPAC name of CID 157174063 (CID 157174063) is not available.
What is the SMILES notation for CID 157174063?
The canonical SMILES for CID 157174063 is Brc1ccc2nccnc2c1.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.S.S=S.
What is the InChIKey of CID 157174063?
The InChIKey is ANUOJMFWMGUSOY-JBUAKNSMSA-N. The full InChI is InChI=1S/C31H25F2N5O3.C29H32BF2N3O5.C8H5BrN2.CH4.S2.H2S/c1-18(39)31-23-6-2-3-8-26(23)38(36-31)17-29(41)37-16-21(32)15-27(37)28(40)14-20-5-4-7-22(30(20)33)19-9-10-24-25(13-19)35-12-11-34-24;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-1-2-7-8(5-6)11-4-3-10-7;;1-2;/h2-13,21,27H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-5H;1H4;;1H2/t21-,27+;19-,23+;;;;/m11..../s1.
What are the key properties of CID 157174063?
CID 157174063 has a molecular weight of 1428.27 g/mol, XLogP of 11.30, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174063 is sourced from PubChem (CID 157174063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).