CID 123866501

C46H66BN2O2 — CID 123866501

IUPAC—
SMILESCC1CN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CCN1CC1CC(C)(C)c2ccc([B]OC(C)(C)C(C)(C)O)cc2C1(C)C
InChIInChI=1S/C46H66BN2O2/c1-31-29-49(36-16-14-15-32(25-36)33-17-19-37-39(26-33)42(4,5)22-21-41(37,2)3)24-23-48(31)30-34-28-43(6,7)38-20-18-35(27-40(38)44(34,8)9)47-51-46(12,13)45(10,11)50/h14-20,25-27,31,34,50H,21-24,28-30H2,1-13H3
InChIKeyMDBJLTDLAHBZPI-UHFFFAOYSA-N
MW689.86 g/mol
LogP9.30
Rot. Bonds8

About CID 123866501

CID 123866501 (PubChem CID 123866501) has the molecular formula C46H66BN2O2 and a molecular weight of 689.86 g/mol.

Molecular Properties

Compound NameCID 123866501
PubChem CID123866501
Molecular FormulaC46H66BN2O2
Molecular Weight689.86 g/mol
Exact Mass689.52
IUPAC Name—
SMILESCC1CN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CCN1CC1CC(C)(C)c2ccc([B]OC(C)(C)C(C)(C)O)cc2C1(C)C
InChIInChI=1S/C46H66BN2O2/c1-31-29-49(36-16-14-15-32(25-36)33-17-19-37-39(26-33)42(4,5)22-21-41(37,2)3)24-23-48(31)30-34-28-43(6,7)38-20-18-35(27-40(38)44(34,8)9)47-51-46(12,13)45(10,11)50/h14-20,25-27,31,34,50H,21-24,28-30H2,1-13H3
InChIKeyMDBJLTDLAHBZPI-UHFFFAOYSA-N
XLogP9.30
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123866501?
The IUPAC name of CID 123866501 (CID 123866501) is not available.
What is the SMILES notation for CID 123866501?
The canonical SMILES for CID 123866501 is CC1CN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CCN1CC1CC(C)(C)c2ccc([B]OC(C)(C)C(C)(C)O)cc2C1(C)C.
What is the InChIKey of CID 123866501?
The InChIKey is MDBJLTDLAHBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66BN2O2/c1-31-29-49(36-16-14-15-32(25-36)33-17-19-37-39(26-33)42(4,5)22-21-41(37,2)3)24-23-48(31)30-34-28-43(6,7)38-20-18-35(27-40(38)44(34,8)9)47-51-46(12,13)45(10,11)50/h14-20,25-27,31,34,50H,21-24,28-30H2,1-13H3.
What are the key properties of CID 123866501?
CID 123866501 has a molecular weight of 689.86 g/mol, XLogP of 9.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123866501 is sourced from PubChem (CID 123866501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).