CID 142296921

C64H56BN2O2 — CID 142296921

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5)c4)cn3)cc21
InChIInChI=1S/C64H56BN2O2/c1-61(2)55-23-15-13-21-51(55)53-29-25-40(36-57(53)61)59-31-27-42(38-66-59)47-17-9-11-19-49(47)44-33-45(35-46(34-44)65-69-64(7,8)63(5,6)68)50-20-12-10-18-48(50)43-28-32-60(67-39-43)41-26-30-54-52-22-14-16-24-56(52)62(3,4)58(54)37-41/h9-39,68H,1-8H3
InChIKeyDWLKDGISLCUOGV-UHFFFAOYSA-N
MW895.98 g/mol
LogP14.90
Rot. Bonds10

About CID 142296921

CID 142296921 (PubChem CID 142296921) has the molecular formula C64H56BN2O2 and a molecular weight of 895.98 g/mol.

Molecular Properties

Compound NameCID 142296921
PubChem CID142296921
Molecular FormulaC64H56BN2O2
Molecular Weight895.98 g/mol
Exact Mass895.44
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5)c4)cn3)cc21
InChIInChI=1S/C64H56BN2O2/c1-61(2)55-23-15-13-21-51(55)53-29-25-40(36-57(53)61)59-31-27-42(38-66-59)47-17-9-11-19-49(47)44-33-45(35-46(34-44)65-69-64(7,8)63(5,6)68)50-20-12-10-18-48(50)43-28-32-60(67-39-43)41-26-30-54-52-22-14-16-24-56(52)62(3,4)58(54)37-41/h9-39,68H,1-8H3
InChIKeyDWLKDGISLCUOGV-UHFFFAOYSA-N
XLogP14.90
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.98
LogP ≤ 514.90
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 142296921?
The IUPAC name of CID 142296921 (CID 142296921) is not available.
What is the SMILES notation for CID 142296921?
The canonical SMILES for CID 142296921 is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5)c4)cn3)cc21.
What is the InChIKey of CID 142296921?
The InChIKey is DWLKDGISLCUOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN2O2/c1-61(2)55-23-15-13-21-51(55)53-29-25-40(36-57(53)61)59-31-27-42(38-66-59)47-17-9-11-19-49(47)44-33-45(35-46(34-44)65-69-64(7,8)63(5,6)68)50-20-12-10-18-48(50)43-28-32-60(67-39-43)41-26-30-54-52-22-14-16-24-56(52)62(3,4)58(54)37-41/h9-39,68H,1-8H3.
What are the key properties of CID 142296921?
CID 142296921 has a molecular weight of 895.98 g/mol, XLogP of 14.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142296921 is sourced from PubChem (CID 142296921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).