CID 162042873

C73H86BBrCl3N18O13 — CID 162042873

IUPAC—
SMILESC1CCOC1.C1CCOC1.CCOC(=O)C1CC(N)C1.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(CO)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.[B]
InChIInChI=1S/C21H21ClN6O4.C21H23ClN6O3.C16H13BrClN5O2.C7H13NO2.2C4H8O.B/c1-26-16-17(25-20(26)24-11-6-10(7-11)19(30)31)27(2)21(32)28(18(16)29)9-12-8-13-14(22)4-3-5-15(13)23-12;1-26-17-18(25-20(26)24-12-6-11(7-12)10-29)27(2)21(31)28(19(17)30)9-13-8-14-15(22)4-3-5-16(14)23-13;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-2-10-7(9)5-3-6(8)4-5;2*1-2-4-5-3-1;/h3-5,8,10-11,23H,6-7,9H2,1-2H3,(H,24,25)(H,30,31);3-5,8,11-12,23,29H,6-7,9-10H2,1-2H3,(H,24,25);3-6,19H,7H2,1-2H3;5-6H,2-4,8H2,1H3;2*1-4H2;
InChIKeyOLDYNTDXCSIHDG-UHFFFAOYSA-N
MW1620.68 g/mol
LogP7.57
Rot. Bonds14

About CID 162042873

CID 162042873 (PubChem CID 162042873) has the molecular formula C73H86BBrCl3N18O13 and a molecular weight of 1620.68 g/mol.

Molecular Properties

Compound NameCID 162042873
PubChem CID162042873
Molecular FormulaC73H86BBrCl3N18O13
Molecular Weight1620.68 g/mol
Exact Mass1617.50
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CCOC(=O)C1CC(N)C1.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(CO)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.[B]
InChIInChI=1S/C21H21ClN6O4.C21H23ClN6O3.C16H13BrClN5O2.C7H13NO2.2C4H8O.B/c1-26-16-17(25-20(26)24-11-6-10(7-11)19(30)31)27(2)21(32)28(18(16)29)9-12-8-13-14(22)4-3-5-15(13)23-12;1-26-17-18(25-20(26)24-12-6-11(7-12)10-29)27(2)21(31)28(19(17)30)9-13-8-14-15(22)4-3-5-16(14)23-13;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-2-10-7(9)5-3-6(8)4-5;2*1-2-4-5-3-1;/h3-5,8,10-11,23H,6-7,9H2,1-2H3,(H,24,25)(H,30,31);3-5,8,11-12,23,29H,6-7,9-10H2,1-2H3,(H,24,25);3-6,19H,7H2,1-2H3;5-6H,2-4,8H2,1H3;2*1-4H2;
InChIKeyOLDYNTDXCSIHDG-UHFFFAOYSA-N
XLogP7.57
TPSA385.20 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.68
LogP ≤ 57.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

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 162042873?
The IUPAC name of CID 162042873 (CID 162042873) is not available.
What is the SMILES notation for CID 162042873?
The canonical SMILES for CID 162042873 is C1CCOC1.C1CCOC1.CCOC(=O)C1CC(N)C1.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(NC2CC(CO)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.[B].
What is the InChIKey of CID 162042873?
The InChIKey is OLDYNTDXCSIHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4.C21H23ClN6O3.C16H13BrClN5O2.C7H13NO2.2C4H8O.B/c1-26-16-17(25-20(26)24-11-6-10(7-11)19(30)31)27(2)21(32)28(18(16)29)9-12-8-13-14(22)4-3-5-15(13)23-12;1-26-17-18(25-20(26)24-12-6-11(7-12)10-29)27(2)21(31)28(19(17)30)9-13-8-14-15(22)4-3-5-16(14)23-13;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-2-10-7(9)5-3-6(8)4-5;2*1-2-4-5-3-1;/h3-5,8,10-11,23H,6-7,9H2,1-2H3,(H,24,25)(H,30,31);3-5,8,11-12,23,29H,6-7,9-10H2,1-2H3,(H,24,25);3-6,19H,7H2,1-2H3;5-6H,2-4,8H2,1H3;2*1-4H2;.
What are the key properties of CID 162042873?
CID 162042873 has a molecular weight of 1620.68 g/mol, XLogP of 7.57, 14 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162042873 is sourced from PubChem (CID 162042873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).