CID 161132941

C30H26BrI2N19O2 — CID 161132941

IUPAC—
SMILESNC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1I.NC(=O)c1c(-c2ccccc2)[nH]c(-c2nc(N)ncc2Br)c1I.[H]/N=N/N=N/N=N/[H].[N-]=[N+]=N
InChIInChI=1S/C15H11BrIN5O.C15H12IN5O.H2N6.HN3/c16-8-6-20-15(19)22-12(8)13-10(17)9(14(18)23)11(21-13)7-4-2-1-3-5-7;16-11-10(14(17)22)12(8-4-2-1-3-5-8)21-13(11)9-6-7-19-15(18)20-9;1-3-5-6-4-2;1-3-2/h1-6,21H,(H2,18,23)(H2,19,20,22);1-7,21H,(H2,17,22)(H2,18,19,20);1-2H;1H/b;;3-1+,4-2+,6-5+;
InChIKeyUMKWJKJOSSLGAP-RXYCGTPKSA-N
MW1018.38 g/mol
LogP7.82
Rot. Bonds8

About CID 161132941

CID 161132941 (PubChem CID 161132941) has the molecular formula C30H26BrI2N19O2 and a molecular weight of 1018.38 g/mol.

Molecular Properties

Compound NameCID 161132941
PubChem CID161132941
Molecular FormulaC30H26BrI2N19O2
Molecular Weight1018.38 g/mol
Exact Mass1016.98
IUPAC Name—
SMILESNC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1I.NC(=O)c1c(-c2ccccc2)[nH]c(-c2nc(N)ncc2Br)c1I.[H]/N=N/N=N/N=N/[H].[N-]=[N+]=N
InChIInChI=1S/C15H11BrIN5O.C15H12IN5O.H2N6.HN3/c16-8-6-20-15(19)22-12(8)13-10(17)9(14(18)23)11(21-13)7-4-2-1-3-5-7;16-11-10(14(17)22)12(8-4-2-1-3-5-8)21-13(11)9-6-7-19-15(18)20-9;1-3-5-6-4-2;1-3-2/h1-6,21H,(H2,18,23)(H2,19,20,22);1-7,21H,(H2,17,22)(H2,18,19,20);1-2H;1H/b;;3-1+,4-2+,6-5+;
InChIKeyUMKWJKJOSSLGAP-RXYCGTPKSA-N
XLogP7.82
TPSA378.75 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.38
LogP ≤ 57.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 161132941?
The IUPAC name of CID 161132941 (CID 161132941) is not available.
What is the SMILES notation for CID 161132941?
The canonical SMILES for CID 161132941 is NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1I.NC(=O)c1c(-c2ccccc2)[nH]c(-c2nc(N)ncc2Br)c1I.[H]/N=N/N=N/N=N/[H].[N-]=[N+]=N.
What is the InChIKey of CID 161132941?
The InChIKey is UMKWJKJOSSLGAP-RXYCGTPKSA-N. The full InChI is InChI=1S/C15H11BrIN5O.C15H12IN5O.H2N6.HN3/c16-8-6-20-15(19)22-12(8)13-10(17)9(14(18)23)11(21-13)7-4-2-1-3-5-7;16-11-10(14(17)22)12(8-4-2-1-3-5-8)21-13(11)9-6-7-19-15(18)20-9;1-3-5-6-4-2;1-3-2/h1-6,21H,(H2,18,23)(H2,19,20,22);1-7,21H,(H2,17,22)(H2,18,19,20);1-2H;1H/b;;3-1+,4-2+,6-5+;.
What are the key properties of CID 161132941?
CID 161132941 has a molecular weight of 1018.38 g/mol, XLogP of 7.82, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161132941 is sourced from PubChem (CID 161132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).