CID 174114204

C62H48BN2O2 — CID 174114204

IUPAC—
SMILESCc1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)oc3ccccc34)c3c4cc6ccccc6cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C62H48BN2O2/c1-34-15-19-39(20-16-34)64-51-33-57-44(45-31-48-49(32-56(45)67-57)62(5,6)24-23-61(48,3)4)30-43(51)46-29-42(38-18-21-41-40-13-9-10-14-54(40)66-55(41)28-38)58-47-26-36-11-7-8-12-37(36)27-53(47)65-52-22-17-35(2)25-50(52)63-59(46)60(58)65/h7-22,25-33,64H,23-24H2,1-6H3
InChIKeyMLWPATVOXZMEGI-UHFFFAOYSA-N
MW863.89 g/mol
LogP15.75
Rot. Bonds4

About CID 174114204

CID 174114204 (PubChem CID 174114204) has the molecular formula C62H48BN2O2 and a molecular weight of 863.89 g/mol.

Molecular Properties

Compound NameCID 174114204
PubChem CID174114204
Molecular FormulaC62H48BN2O2
Molecular Weight863.89 g/mol
Exact Mass863.38
IUPAC Name—
SMILESCc1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)oc3ccccc34)c3c4cc6ccccc6cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C62H48BN2O2/c1-34-15-19-39(20-16-34)64-51-33-57-44(45-31-48-49(32-56(45)67-57)62(5,6)24-23-61(48,3)4)30-43(51)46-29-42(38-18-21-41-40-13-9-10-14-54(40)66-55(41)28-38)58-47-26-36-11-7-8-12-37(36)27-53(47)65-52-22-17-35(2)25-50(52)63-59(46)60(58)65/h7-22,25-33,64H,23-24H2,1-6H3
InChIKeyMLWPATVOXZMEGI-UHFFFAOYSA-N
XLogP15.75
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.89
LogP ≤ 515.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174114295
CID 174114295
CID 174114150
CID 174114150
CID 174114184
CID 174114184
CID 174114002
CID 174114002
CID 174127687
CID 174127687
CID 174115255
CID 174115255
CID 174122267
CID 174122267
CID 174114461
CID 174114461
CID 174113438
CID 174113438
CID 174120131
CID 174120131
CID 174114849
CID 174114849
CID 174113746
CID 174113746

Frequently Asked Questions

What is the IUPAC name of CID 174114204?
The IUPAC name of CID 174114204 (CID 174114204) is not available.
What is the SMILES notation for CID 174114204?
The canonical SMILES for CID 174114204 is Cc1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)oc3ccccc34)c3c4cc6ccccc6cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174114204?
The InChIKey is MLWPATVOXZMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN2O2/c1-34-15-19-39(20-16-34)64-51-33-57-44(45-31-48-49(32-56(45)67-57)62(5,6)24-23-61(48,3)4)30-43(51)46-29-42(38-18-21-41-40-13-9-10-14-54(40)66-55(41)28-38)58-47-26-36-11-7-8-12-37(36)27-53(47)65-52-22-17-35(2)25-50(52)63-59(46)60(58)65/h7-22,25-33,64H,23-24H2,1-6H3.
What are the key properties of CID 174114204?
CID 174114204 has a molecular weight of 863.89 g/mol, XLogP of 15.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114204 is sourced from PubChem (CID 174114204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).