CID 160713792

C49H63BBr3I3N13O2SSi — CID 160713792

IUPAC—
SMILESBrc1cnc2[nH]ccc2c1.C.C.CC(C)(C)C(=O)Nc1ccccn1.CC(C)(C)C(=O)Nc1ncccc1I.C[Si](C)(C)C#Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1I.Nc1ncccc1I.[B]=NS
InChIInChI=1S/C10H13BrN2Si.C10H13IN2O.C10H14N2O.C7H5BrN2.C5H4BrIN2.C5H5IN2.2CH4.BHNS/c1-14(2,3)5-4-8-6-9(11)7-13-10(8)12;1-10(2,3)9(14)13-8-7(11)5-4-6-12-8;1-10(2,3)9(13)12-8-6-4-5-7-11-8;8-6-3-5-1-2-9-7(5)10-4-6;6-3-1-4(7)5(8)9-2-3;6-4-2-1-3-8-5(4)7;;;1-2-3/h6-7H,1-3H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);4-7H,1-3H3,(H,11,12,13);1-4H,(H,9,10);1-2H,(H2,8,9);1-3H,(H2,7,8);2*1H4;3H
InChIKeyUKFYHVNFSKYGPW-UHFFFAOYSA-N
MW1557.52 g/mol
LogP14.47
Rot. Bonds2

About CID 160713792

CID 160713792 (PubChem CID 160713792) has the molecular formula C49H63BBr3I3N13O2SSi and a molecular weight of 1557.52 g/mol.

Molecular Properties

Compound NameCID 160713792
PubChem CID160713792
Molecular FormulaC49H63BBr3I3N13O2SSi
Molecular Weight1557.52 g/mol
Exact Mass1553.95
IUPAC Name—
SMILESBrc1cnc2[nH]ccc2c1.C.C.CC(C)(C)C(=O)Nc1ccccn1.CC(C)(C)C(=O)Nc1ncccc1I.C[Si](C)(C)C#Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1I.Nc1ncccc1I.[B]=NS
InChIInChI=1S/C10H13BrN2Si.C10H13IN2O.C10H14N2O.C7H5BrN2.C5H4BrIN2.C5H5IN2.2CH4.BHNS/c1-14(2,3)5-4-8-6-9(11)7-13-10(8)12;1-10(2,3)9(14)13-8-7(11)5-4-6-12-8;1-10(2,3)9(13)12-8-6-4-5-7-11-8;8-6-3-5-1-2-9-7(5)10-4-6;6-3-1-4(7)5(8)9-2-3;6-4-2-1-3-8-5(4)7;;;1-2-3/h6-7H,1-3H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);4-7H,1-3H3,(H,11,12,13);1-4H,(H,9,10);1-2H,(H2,8,9);1-3H,(H2,7,8);2*1H4;3H
InChIKeyUKFYHVNFSKYGPW-UHFFFAOYSA-N
XLogP14.47
TPSA241.75 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.52
LogP ≤ 514.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160713792?
The IUPAC name of CID 160713792 (CID 160713792) is not available.
What is the SMILES notation for CID 160713792?
The canonical SMILES for CID 160713792 is Brc1cnc2[nH]ccc2c1.C.C.CC(C)(C)C(=O)Nc1ccccn1.CC(C)(C)C(=O)Nc1ncccc1I.C[Si](C)(C)C#Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1I.Nc1ncccc1I.[B]=NS.
What is the InChIKey of CID 160713792?
The InChIKey is UKFYHVNFSKYGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2Si.C10H13IN2O.C10H14N2O.C7H5BrN2.C5H4BrIN2.C5H5IN2.2CH4.BHNS/c1-14(2,3)5-4-8-6-9(11)7-13-10(8)12;1-10(2,3)9(14)13-8-7(11)5-4-6-12-8;1-10(2,3)9(13)12-8-6-4-5-7-11-8;8-6-3-5-1-2-9-7(5)10-4-6;6-3-1-4(7)5(8)9-2-3;6-4-2-1-3-8-5(4)7;;;1-2-3/h6-7H,1-3H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);4-7H,1-3H3,(H,11,12,13);1-4H,(H,9,10);1-2H,(H2,8,9);1-3H,(H2,7,8);2*1H4;3H.
What are the key properties of CID 160713792?
CID 160713792 has a molecular weight of 1557.52 g/mol, XLogP of 14.47, 2 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160713792 is sourced from PubChem (CID 160713792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).