CID 157242719

C118H138BCl2IN20O8 — CID 157242719

IUPAC—
SMILESC1CCOC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.CC[C@@H](N)CO.CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.Clc1nc(NCc2ccc(-c3ccccc3)cc2)c2[nH]cnc2n1.N.NC(=O)c1ccc(-c2ccccc2)cc1.NCc1ccc(-c2ccccc2)cc1.O.O.O=Cc1ccc(-c2ccccc2)cc1.[B]C1CCCO1
InChIInChI=1S/C25H30N6O.C21H20ClN5.C18H14ClN5.C13H11NO.C13H13N.C13H10O.C4H7BO.C4H11NO.C4H8O.C3H7I.H3N.2H2O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-14(2)27-13-24-18-19(25-21(22)26-20(18)27)23-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;19-18-23-16(15-17(24-18)22-11-21-15)20-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4-2-1-3-6-4;1-2-4(5)3-6;1-2-4-5-3-1;1-3(2)4;;;/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30);3-11,13-14H,12H2,1-2H3,(H,23,25,26);1-9,11H,10H2,(H2,20,21,22,23,24);1-9H,(H2,14,15);1-9H,10,14H2;1-10H;4H,1-3H2;4,6H,2-3,5H2,1H3;1-4H2;3H,1-2H3;1H3;2*1H2/t21-;;;;;;;4-;;;;;/m1......1...../s1
InChIKeyZFICSHIFFLJZBT-XFTYZJLGSA-N
MW2173.16 g/mol
LogP24.07
Rot. Bonds26

About CID 157242719

CID 157242719 (PubChem CID 157242719) has the molecular formula C118H138BCl2IN20O8 and a molecular weight of 2173.16 g/mol.

Molecular Properties

Compound NameCID 157242719
PubChem CID157242719
Molecular FormulaC118H138BCl2IN20O8
Molecular Weight2173.16 g/mol
Exact Mass2170.95
IUPAC Name—
SMILESC1CCOC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.CC[C@@H](N)CO.CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.Clc1nc(NCc2ccc(-c3ccccc3)cc2)c2[nH]cnc2n1.N.NC(=O)c1ccc(-c2ccccc2)cc1.NCc1ccc(-c2ccccc2)cc1.O.O.O=Cc1ccc(-c2ccccc2)cc1.[B]C1CCCO1
InChIInChI=1S/C25H30N6O.C21H20ClN5.C18H14ClN5.C13H11NO.C13H13N.C13H10O.C4H7BO.C4H11NO.C4H8O.C3H7I.H3N.2H2O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-14(2)27-13-24-18-19(25-21(22)26-20(18)27)23-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;19-18-23-16(15-17(24-18)22-11-21-15)20-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4-2-1-3-6-4;1-2-4(5)3-6;1-2-4-5-3-1;1-3(2)4;;;/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30);3-11,13-14H,12H2,1-2H3,(H,23,25,26);1-9,11H,10H2,(H2,20,21,22,23,24);1-9H,(H2,14,15);1-9H,10,14H2;1-10H;4H,1-3H2;4,6H,2-3,5H2,1H3;1-4H2;3H,1-2H3;1H3;2*1H2/t21-;;;;;;;4-;;;;;/m1......1...../s1
InChIKeyZFICSHIFFLJZBT-XFTYZJLGSA-N
XLogP24.07
TPSA458.90 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.16
LogP ≤ 524.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157242719?
The IUPAC name of CID 157242719 (CID 157242719) is not available.
What is the SMILES notation for CID 157242719?
The canonical SMILES for CID 157242719 is C1CCOC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.CC[C@@H](N)CO.CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.Clc1nc(NCc2ccc(-c3ccccc3)cc2)c2[nH]cnc2n1.N.NC(=O)c1ccc(-c2ccccc2)cc1.NCc1ccc(-c2ccccc2)cc1.O.O.O=Cc1ccc(-c2ccccc2)cc1.[B]C1CCCO1.
What is the InChIKey of CID 157242719?
The InChIKey is ZFICSHIFFLJZBT-XFTYZJLGSA-N. The full InChI is InChI=1S/C25H30N6O.C21H20ClN5.C18H14ClN5.C13H11NO.C13H13N.C13H10O.C4H7BO.C4H11NO.C4H8O.C3H7I.H3N.2H2O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-14(2)27-13-24-18-19(25-21(22)26-20(18)27)23-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;19-18-23-16(15-17(24-18)22-11-21-15)20-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4-2-1-3-6-4;1-2-4(5)3-6;1-2-4-5-3-1;1-3(2)4;;;/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30);3-11,13-14H,12H2,1-2H3,(H,23,25,26);1-9,11H,10H2,(H2,20,21,22,23,24);1-9H,(H2,14,15);1-9H,10,14H2;1-10H;4H,1-3H2;4,6H,2-3,5H2,1H3;1-4H2;3H,1-2H3;1H3;2*1H2/t21-;;;;;;;4-;;;;;/m1......1...../s1.
What are the key properties of CID 157242719?
CID 157242719 has a molecular weight of 2173.16 g/mol, XLogP of 24.07, 26 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157242719 is sourced from PubChem (CID 157242719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).