CID 87058831

C40H61BN6O7Si2 — CID 87058831

IUPAC—
SMILES[B]c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H61BN6O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30H2,1-8H3
InChIKeyVTGQEVQJNPGQLJ-UHFFFAOYSA-N
MW804.95 g/mol
LogP6.06
Rot. Bonds22

About CID 87058831

CID 87058831 (PubChem CID 87058831) has the molecular formula C40H61BN6O7Si2 and a molecular weight of 804.95 g/mol.

Molecular Properties

Compound NameCID 87058831
PubChem CID87058831
Molecular FormulaC40H61BN6O7Si2
Molecular Weight804.95 g/mol
Exact Mass804.42
IUPAC Name—
SMILES[B]c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H61BN6O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30H2,1-8H3
InChIKeyVTGQEVQJNPGQLJ-UHFFFAOYSA-N
XLogP6.06
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87058831?
The IUPAC name of CID 87058831 (CID 87058831) is not available.
What is the SMILES notation for CID 87058831?
The canonical SMILES for CID 87058831 is [B]c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of CID 87058831?
The InChIKey is VTGQEVQJNPGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61BN6O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30H2,1-8H3.
What are the key properties of CID 87058831?
CID 87058831 has a molecular weight of 804.95 g/mol, XLogP of 6.06, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87058831 is sourced from PubChem (CID 87058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).