CID 157077260

C66H85Br3IN17O5 — CID 157077260

IUPAC—
SMILESCC.CC.CC.CC.CC.COC(OC)OC.Cc1cncc(-c2ccnc(-n3cnc4c(C)nccc43)c2)c1.Cc1nccc(Nc2cc(Br)ccn2)c1N.Cc1nccc(Nc2cc(Br)ccn2)c1[N+](=O)[O-].Cc1nccc2c1ncn2-c1cc(Br)ccn1.[3H]I
InChIInChI=1S/C18H15N5.C12H9BrN4.C11H9BrN4O2.C11H11BrN4.C4H10O3.5C2H6.HI/c1-12-7-15(10-19-9-12)14-3-5-21-17(8-14)23-11-22-18-13(2)20-6-4-16(18)23;1-8-12-10(3-5-14-8)17(7-16-12)11-6-9(13)2-4-15-11;1-7-11(16(17)18)9(3-5-13-7)15-10-6-8(12)2-4-14-10;1-7-11(13)9(3-5-14-7)16-10-6-8(12)2-4-15-10;1-5-4(6-2)7-3;5*1-2;/h3-11H,1-2H3;2-7H,1H3;2-6H,1H3,(H,13,14,15);2-6H,13H2,1H3,(H,14,15,16);4H,1-3H3;5*1-2H3;1H/i/hT
InChIKeyADCPKZMLYBOQAX-MNYXATJNSA-N
MW1565.14 g/mol
LogP18.41
Rot. Bonds11

About CID 157077260

CID 157077260 (PubChem CID 157077260) has the molecular formula C66H85Br3IN17O5 and a molecular weight of 1565.14 g/mol.

Molecular Properties

Compound NameCID 157077260
PubChem CID157077260
Molecular FormulaC66H85Br3IN17O5
Molecular Weight1565.14 g/mol
Exact Mass1561.36
IUPAC Name—
SMILESCC.CC.CC.CC.CC.COC(OC)OC.Cc1cncc(-c2ccnc(-n3cnc4c(C)nccc43)c2)c1.Cc1nccc(Nc2cc(Br)ccn2)c1N.Cc1nccc(Nc2cc(Br)ccn2)c1[N+](=O)[O-].Cc1nccc2c1ncn2-c1cc(Br)ccn1.[3H]I
InChIInChI=1S/C18H15N5.C12H9BrN4.C11H9BrN4O2.C11H11BrN4.C4H10O3.5C2H6.HI/c1-12-7-15(10-19-9-12)14-3-5-21-17(8-14)23-11-22-18-13(2)20-6-4-16(18)23;1-8-12-10(3-5-14-8)17(7-16-12)11-6-9(13)2-4-15-11;1-7-11(16(17)18)9(3-5-13-7)15-10-6-8(12)2-4-14-10;1-7-11(13)9(3-5-14-7)16-10-6-8(12)2-4-15-10;1-5-4(6-2)7-3;5*1-2;/h3-11H,1-2H3;2-7H,1H3;2-6H,1H3,(H,13,14,15);2-6H,13H2,1H3,(H,14,15,16);4H,1-3H3;5*1-2H3;1H/i/hT
InChIKeyADCPKZMLYBOQAX-MNYXATJNSA-N
XLogP18.41
TPSA272.56 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.14
LogP ≤ 518.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157077260?
The IUPAC name of CID 157077260 (CID 157077260) is not available.
What is the SMILES notation for CID 157077260?
The canonical SMILES for CID 157077260 is CC.CC.CC.CC.CC.COC(OC)OC.Cc1cncc(-c2ccnc(-n3cnc4c(C)nccc43)c2)c1.Cc1nccc(Nc2cc(Br)ccn2)c1N.Cc1nccc(Nc2cc(Br)ccn2)c1[N+](=O)[O-].Cc1nccc2c1ncn2-c1cc(Br)ccn1.[3H]I.
What is the InChIKey of CID 157077260?
The InChIKey is ADCPKZMLYBOQAX-MNYXATJNSA-N. The full InChI is InChI=1S/C18H15N5.C12H9BrN4.C11H9BrN4O2.C11H11BrN4.C4H10O3.5C2H6.HI/c1-12-7-15(10-19-9-12)14-3-5-21-17(8-14)23-11-22-18-13(2)20-6-4-16(18)23;1-8-12-10(3-5-14-8)17(7-16-12)11-6-9(13)2-4-15-11;1-7-11(16(17)18)9(3-5-13-7)15-10-6-8(12)2-4-14-10;1-7-11(13)9(3-5-14-7)16-10-6-8(12)2-4-15-10;1-5-4(6-2)7-3;5*1-2;/h3-11H,1-2H3;2-7H,1H3;2-6H,1H3,(H,13,14,15);2-6H,13H2,1H3,(H,14,15,16);4H,1-3H3;5*1-2H3;1H/i/hT.
What are the key properties of CID 157077260?
CID 157077260 has a molecular weight of 1565.14 g/mol, XLogP of 18.41, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157077260 is sourced from PubChem (CID 157077260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).