CID 91308418

C47H51N4OSi — CID 91308418

IUPAC—
SMILESCC(C)[Si](C(C)C)C(C)C.Cn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)CCO4)cnc21
InChIInChI=1S/C38H30N4O.C9H21Si/c1-41-26-35(34-22-29(23-39-37(34)41)27-17-18-36-28(21-27)19-20-43-36)30-24-40-42(25-30)38(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-7(2)10(8(3)4)9(5)6/h2-18,21-26H,19-20H2,1H3;7-9H,1-6H3
InChIKeyYQIIDUYQCIFLMR-UHFFFAOYSA-N
MW716.04 g/mol
LogP11.59
Rot. Bonds9

About CID 91308418

CID 91308418 (PubChem CID 91308418) has the molecular formula C47H51N4OSi and a molecular weight of 716.04 g/mol.

Molecular Properties

Compound NameCID 91308418
PubChem CID91308418
Molecular FormulaC47H51N4OSi
Molecular Weight716.04 g/mol
Exact Mass715.38
IUPAC Name—
SMILESCC(C)[Si](C(C)C)C(C)C.Cn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)CCO4)cnc21
InChIInChI=1S/C38H30N4O.C9H21Si/c1-41-26-35(34-22-29(23-39-37(34)41)27-17-18-36-28(21-27)19-20-43-36)30-24-40-42(25-30)38(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-7(2)10(8(3)4)9(5)6/h2-18,21-26H,19-20H2,1H3;7-9H,1-6H3
InChIKeyYQIIDUYQCIFLMR-UHFFFAOYSA-N
XLogP11.59
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91308418?
The IUPAC name of CID 91308418 (CID 91308418) is not available.
What is the SMILES notation for CID 91308418?
The canonical SMILES for CID 91308418 is CC(C)[Si](C(C)C)C(C)C.Cn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)CCO4)cnc21.
What is the InChIKey of CID 91308418?
The InChIKey is YQIIDUYQCIFLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O.C9H21Si/c1-41-26-35(34-22-29(23-39-37(34)41)27-17-18-36-28(21-27)19-20-43-36)30-24-40-42(25-30)38(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-7(2)10(8(3)4)9(5)6/h2-18,21-26H,19-20H2,1H3;7-9H,1-6H3.
What are the key properties of CID 91308418?
CID 91308418 has a molecular weight of 716.04 g/mol, XLogP of 11.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91308418 is sourced from PubChem (CID 91308418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).