CID 162110243

C64H123BBr4N15O6SSi6 — CID 162110243

IUPAC—
SMILESCc1c(Br)ncn1COCC[Si](C)(C)C.Cc1cn(COCC[Si](C)(C)C)c(Br)n1.Cc1cn(COCC[Si](C)(C)C)cn1.Cc1cnc(Br)n1COCC[Si](C)(C)C.Cc1cnc[nH]1.Cc1cncn1COCC[Si](C)(C)C.Cc1ncn(COCC[Si](C)(C)C)c1Br.[B]=NS
InChIInChI=1S/4C10H19BrN2OSi.2C10H20N2OSi.C4H6N2.BHNS/c1-9-10(11)12-7-13(9)8-14-5-6-15(2,3)4;1-9-10(11)13(7-12-9)8-14-5-6-15(2,3)4;1-9-7-13(10(11)12-9)8-14-5-6-15(2,3)4;1-9-7-12-10(11)13(9)8-14-5-6-15(2,3)4;1-10-7-12(8-11-10)9-13-5-6-14(2,3)4;1-10-7-11-8-12(10)9-13-5-6-14(2,3)4;1-4-2-5-3-6-4;1-2-3/h4*7H,5-6,8H2,1-4H3;2*7-8H,5-6,9H2,1-4H3;2-3H,1H3,(H,5,6);3H
InChIKeyRARZXVLMAIGBKQ-UHFFFAOYSA-N
MW1729.80 g/mol
LogP18.97
Rot. Bonds30

About CID 162110243

CID 162110243 (PubChem CID 162110243) has the molecular formula C64H123BBr4N15O6SSi6 and a molecular weight of 1729.80 g/mol.

Molecular Properties

Compound NameCID 162110243
PubChem CID162110243
Molecular FormulaC64H123BBr4N15O6SSi6
Molecular Weight1729.80 g/mol
Exact Mass1724.49
IUPAC Name—
SMILESCc1c(Br)ncn1COCC[Si](C)(C)C.Cc1cn(COCC[Si](C)(C)C)c(Br)n1.Cc1cn(COCC[Si](C)(C)C)cn1.Cc1cnc(Br)n1COCC[Si](C)(C)C.Cc1cnc[nH]1.Cc1cncn1COCC[Si](C)(C)C.Cc1ncn(COCC[Si](C)(C)C)c1Br.[B]=NS
InChIInChI=1S/4C10H19BrN2OSi.2C10H20N2OSi.C4H6N2.BHNS/c1-9-10(11)12-7-13(9)8-14-5-6-15(2,3)4;1-9-10(11)13(7-12-9)8-14-5-6-15(2,3)4;1-9-7-13(10(11)12-9)8-14-5-6-15(2,3)4;1-9-7-12-10(11)13(9)8-14-5-6-15(2,3)4;1-10-7-12(8-11-10)9-13-5-6-14(2,3)4;1-10-7-11-8-12(10)9-13-5-6-14(2,3)4;1-4-2-5-3-6-4;1-2-3/h4*7H,5-6,8H2,1-4H3;2*7-8H,5-6,9H2,1-4H3;2-3H,1H3,(H,5,6);3H
InChIKeyRARZXVLMAIGBKQ-UHFFFAOYSA-N
XLogP18.97
TPSA203.34 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.80
LogP ≤ 518.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162110243?
The IUPAC name of CID 162110243 (CID 162110243) is not available.
What is the SMILES notation for CID 162110243?
The canonical SMILES for CID 162110243 is Cc1c(Br)ncn1COCC[Si](C)(C)C.Cc1cn(COCC[Si](C)(C)C)c(Br)n1.Cc1cn(COCC[Si](C)(C)C)cn1.Cc1cnc(Br)n1COCC[Si](C)(C)C.Cc1cnc[nH]1.Cc1cncn1COCC[Si](C)(C)C.Cc1ncn(COCC[Si](C)(C)C)c1Br.[B]=NS.
What is the InChIKey of CID 162110243?
The InChIKey is RARZXVLMAIGBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H19BrN2OSi.2C10H20N2OSi.C4H6N2.BHNS/c1-9-10(11)12-7-13(9)8-14-5-6-15(2,3)4;1-9-10(11)13(7-12-9)8-14-5-6-15(2,3)4;1-9-7-13(10(11)12-9)8-14-5-6-15(2,3)4;1-9-7-12-10(11)13(9)8-14-5-6-15(2,3)4;1-10-7-12(8-11-10)9-13-5-6-14(2,3)4;1-10-7-11-8-12(10)9-13-5-6-14(2,3)4;1-4-2-5-3-6-4;1-2-3/h4*7H,5-6,8H2,1-4H3;2*7-8H,5-6,9H2,1-4H3;2-3H,1H3,(H,5,6);3H.
What are the key properties of CID 162110243?
CID 162110243 has a molecular weight of 1729.80 g/mol, XLogP of 18.97, 30 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162110243 is sourced from PubChem (CID 162110243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).