CID 158553930

C70H75BBrF4N7O8S3 — CID 158553930

IUPAC—
SMILESBrc1ccc2c(c1)CNC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCC4)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/C32H29F2N3O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-19(38)32-26-9-2-3-11-27(26)37(35-32)18-30(40)36-17-24(33)16-28(36)29(39)15-23-8-5-10-25(31(23)34)22-13-12-20-6-4-7-21(20)14-22;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;9-8-2-1-6-4-10-5-7(6)3-8;;1-2;/h2-3,5,8-14,24,28H,4,6-7,15-18H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-3,10H,4-5H2;1H4;;1H2/t24-,28+;19-,23+;;;;/m11..../s1
InChIKeyHQAYTLLLPKTCIF-UGMKKEJSSA-N
MW1405.32 g/mol
LogP11.51
Rot. Bonds14

About CID 158553930

CID 158553930 (PubChem CID 158553930) has the molecular formula C70H75BBrF4N7O8S3 and a molecular weight of 1405.32 g/mol.

Molecular Properties

Compound NameCID 158553930
PubChem CID158553930
Molecular FormulaC70H75BBrF4N7O8S3
Molecular Weight1405.32 g/mol
Exact Mass1403.41
IUPAC Name—
SMILESBrc1ccc2c(c1)CNC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCC4)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/C32H29F2N3O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-19(38)32-26-9-2-3-11-27(26)37(35-32)18-30(40)36-17-24(33)16-28(36)29(39)15-23-8-5-10-25(31(23)34)22-13-12-20-6-4-7-21(20)14-22;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;9-8-2-1-6-4-10-5-7(6)3-8;;1-2;/h2-3,5,8-14,24,28H,4,6-7,15-18H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-3,10H,4-5H2;1H4;;1H2/t24-,28+;19-,23+;;;;/m11..../s1
InChIKeyHQAYTLLLPKTCIF-UGMKKEJSSA-N
XLogP11.51
TPSA175.03 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.32
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 158553930?
The IUPAC name of CID 158553930 (CID 158553930) is not available.
What is the SMILES notation for CID 158553930?
The canonical SMILES for CID 158553930 is Brc1ccc2c(c1)CNC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)CCC4)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 158553930?
The InChIKey is HQAYTLLLPKTCIF-UGMKKEJSSA-N. The full InChI is InChI=1S/C32H29F2N3O3.C29H32BF2N3O5.C8H8BrN.CH4.S2.H2S/c1-19(38)32-26-9-2-3-11-27(26)37(35-32)18-30(40)36-17-24(33)16-28(36)29(39)15-23-8-5-10-25(31(23)34)22-13-12-20-6-4-7-21(20)14-22;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;9-8-2-1-6-4-10-5-7(6)3-8;;1-2;/h2-3,5,8-14,24,28H,4,6-7,15-18H2,1H3;6-12,19,23H,13-16H2,1-5H3;1-3,10H,4-5H2;1H4;;1H2/t24-,28+;19-,23+;;;;/m11..../s1.
What are the key properties of CID 158553930?
CID 158553930 has a molecular weight of 1405.32 g/mol, XLogP of 11.51, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158553930 is sourced from PubChem (CID 158553930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).