CID 161038175

C69H74BBrF4N8O8S3 — CID 161038175

IUPAC—
SMILESBrc1ccc2c(c1)CCN2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCN4)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/C31H28F2N4O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-18(38)31-24-6-2-3-8-26(24)37(35-31)17-29(40)36-16-22(32)15-27(36)28(39)14-21-5-4-7-23(30(21)33)19-9-10-25-20(13-19)11-12-34-25;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;9-7-1-2-8-6(5-7)3-4-10-8;;1-2;/h2-10,13,22,27,34H,11-12,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-2,5,10H,3-4H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1
InChIKeyUANJYJPKEYWFCK-KIDZKWCGSA-N
MW1406.31 g/mol
LogP11.35
Rot. Bonds14

About CID 161038175

CID 161038175 (PubChem CID 161038175) has the molecular formula C69H74BBrF4N8O8S3 and a molecular weight of 1406.31 g/mol.

Molecular Properties

Compound NameCID 161038175
PubChem CID161038175
Molecular FormulaC69H74BBrF4N8O8S3
Molecular Weight1406.31 g/mol
Exact Mass1404.40
IUPAC Name—
SMILESBrc1ccc2c(c1)CCN2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCN4)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/C31H28F2N4O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-18(38)31-24-6-2-3-8-26(24)37(35-31)17-29(40)36-16-22(32)15-27(36)28(39)14-21-5-4-7-23(30(21)33)19-9-10-25-20(13-19)11-12-34-25;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;9-7-1-2-8-6(5-7)3-4-10-8;;1-2;/h2-10,13,22,27,34H,11-12,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-2,5,10H,3-4H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1
InChIKeyUANJYJPKEYWFCK-KIDZKWCGSA-N
XLogP11.35
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.31
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 161038175?
The IUPAC name of CID 161038175 (CID 161038175) is not available.
What is the SMILES notation for CID 161038175?
The canonical SMILES for CID 161038175 is Brc1ccc2c(c1)CCN2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCN4)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 161038175?
The InChIKey is UANJYJPKEYWFCK-KIDZKWCGSA-N. The full InChI is InChI=1S/C31H28F2N4O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-18(38)31-24-6-2-3-8-26(24)37(35-31)17-29(40)36-16-22(32)15-27(36)28(39)14-21-5-4-7-23(30(21)33)19-9-10-25-20(13-19)11-12-34-25;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;9-7-1-2-8-6(5-7)3-4-10-8;;1-2;/h2-10,13,22,27,34H,11-12,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-2,5,10H,3-4H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1.
What are the key properties of CID 161038175?
CID 161038175 has a molecular weight of 1406.31 g/mol, XLogP of 11.35, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161038175 is sourced from PubChem (CID 161038175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).