CID 161190125

C66H67BBrN17O3W — CID 161190125

IUPAC—
SMILESCC(C)n1cnnc1-c1cccc(N2CCc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.O=c1[nH]ccc2ccc(-n3cnc(C4CC4)c3)cc12.O=c1[nH]ccc2ccc(Br)cc12.[B]c1cccc(-c2[nH]nc[n+]2C(C)C)n1.[CH3-].[W].c1ncc(C2CC2)[nH]1
InChIInChI=1S/C25H25N7O.C15H13N3O.C10H11BN4.C9H6BrNO.C6H8N2.CH3.W/c1-16(2)32-15-27-29-24(32)21-4-3-5-23(28-21)31-11-10-17-8-9-19(12-20(17)25(31)33)30-13-22(26-14-30)18-6-7-18;19-15-13-7-12(4-3-10(13)5-6-16-15)18-8-14(17-9-18)11-1-2-11;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-2-5(1)6-3-7-4-8-6;;/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3;3-9,11H,1-2H2,(H,16,19);3-7H,1-2H3;1-5H,(H,11,12);3-5H,1-2H2,(H,7,8);1H3;/q;;;;;-1;/p+1
InChIKeyKVKKQJASIKBQHZ-UHFFFAOYSA-O
MW1420.93 g/mol
LogP10.94
Rot. Bonds10

About CID 161190125

CID 161190125 (PubChem CID 161190125) has the molecular formula C66H67BBrN17O3W and a molecular weight of 1420.93 g/mol.

Molecular Properties

Compound NameCID 161190125
PubChem CID161190125
Molecular FormulaC66H67BBrN17O3W
Molecular Weight1420.93 g/mol
Exact Mass1419.44
IUPAC Name—
SMILESCC(C)n1cnnc1-c1cccc(N2CCc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.O=c1[nH]ccc2ccc(-n3cnc(C4CC4)c3)cc12.O=c1[nH]ccc2ccc(Br)cc12.[B]c1cccc(-c2[nH]nc[n+]2C(C)C)n1.[CH3-].[W].c1ncc(C2CC2)[nH]1
InChIInChI=1S/C25H25N7O.C15H13N3O.C10H11BN4.C9H6BrNO.C6H8N2.CH3.W/c1-16(2)32-15-27-29-24(32)21-4-3-5-23(28-21)31-11-10-17-8-9-19(12-20(17)25(31)33)30-13-22(26-14-30)18-6-7-18;19-15-13-7-12(4-3-10(13)5-6-16-15)18-8-14(17-9-18)11-1-2-11;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-2-5(1)6-3-7-4-8-6;;/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3;3-9,11H,1-2H2,(H,16,19);3-7H,1-2H3;1-5H,(H,11,12);3-5H,1-2H2,(H,7,8);1H3;/q;;;;;-1;/p+1
InChIKeyKVKKQJASIKBQHZ-UHFFFAOYSA-O
XLogP10.94
TPSA239.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.93
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161190125?
The IUPAC name of CID 161190125 (CID 161190125) is not available.
What is the SMILES notation for CID 161190125?
The canonical SMILES for CID 161190125 is CC(C)n1cnnc1-c1cccc(N2CCc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.O=c1[nH]ccc2ccc(-n3cnc(C4CC4)c3)cc12.O=c1[nH]ccc2ccc(Br)cc12.[B]c1cccc(-c2[nH]nc[n+]2C(C)C)n1.[CH3-].[W].c1ncc(C2CC2)[nH]1.
What is the InChIKey of CID 161190125?
The InChIKey is KVKKQJASIKBQHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N7O.C15H13N3O.C10H11BN4.C9H6BrNO.C6H8N2.CH3.W/c1-16(2)32-15-27-29-24(32)21-4-3-5-23(28-21)31-11-10-17-8-9-19(12-20(17)25(31)33)30-13-22(26-14-30)18-6-7-18;19-15-13-7-12(4-3-10(13)5-6-16-15)18-8-14(17-9-18)11-1-2-11;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-2-5(1)6-3-7-4-8-6;;/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3;3-9,11H,1-2H2,(H,16,19);3-7H,1-2H3;1-5H,(H,11,12);3-5H,1-2H2,(H,7,8);1H3;/q;;;;;-1;/p+1.
What are the key properties of CID 161190125?
CID 161190125 has a molecular weight of 1420.93 g/mol, XLogP of 10.94, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161190125 is sourced from PubChem (CID 161190125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).