CID 159205617

C70H71BBrF4N7O8S3 — CID 159205617

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4[nH]ccc4c3)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/C31H26F2N4O3.C29H32BF2N3O5.C9H7Br.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;10-9-5-4-7-2-1-3-8(7)6-9;;1-2;/h2-13,22,27,34H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1,3-6H,2H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1
InChIKeyKPVOJKXQGJIXQN-KIDZKWCGSA-N
MW1401.29 g/mol
LogP12.47
Rot. Bonds14

About CID 159205617

CID 159205617 (PubChem CID 159205617) has the molecular formula C70H71BBrF4N7O8S3 and a molecular weight of 1401.29 g/mol.

Molecular Properties

Compound NameCID 159205617
PubChem CID159205617
Molecular FormulaC70H71BBrF4N7O8S3
Molecular Weight1401.29 g/mol
Exact Mass1399.37
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4[nH]ccc4c3)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/C31H26F2N4O3.C29H32BF2N3O5.C9H7Br.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;10-9-5-4-7-2-1-3-8(7)6-9;;1-2;/h2-13,22,27,34H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1,3-6H,2H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1
InChIKeyKPVOJKXQGJIXQN-KIDZKWCGSA-N
XLogP12.47
TPSA178.79 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.29
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 159205617?
The IUPAC name of CID 159205617 (CID 159205617) is not available.
What is the SMILES notation for CID 159205617?
The canonical SMILES for CID 159205617 is Brc1ccc2c(c1)C=CC2.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4[nH]ccc4c3)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 159205617?
The InChIKey is KPVOJKXQGJIXQN-KIDZKWCGSA-N. The full InChI is InChI=1S/C31H26F2N4O3.C29H32BF2N3O5.C9H7Br.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;10-9-5-4-7-2-1-3-8(7)6-9;;1-2;/h2-13,22,27,34H,14-17H2,1H3;6-12,19,23H,13-16H2,1-5H3;1,3-6H,2H2;1H4;;1H2/t22-,27+;19-,23+;;;;/m11..../s1.
What are the key properties of CID 159205617?
CID 159205617 has a molecular weight of 1401.29 g/mol, XLogP of 12.47, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159205617 is sourced from PubChem (CID 159205617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).