CID 174119493

C64H48BN2O3 — CID 174119493

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)oc5cc4[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C64H48BN2O3/c1-63(2,3)38-25-28-40(29-26-38)66-48-35-54-43(41-21-13-15-23-51(41)68-54)32-44(48)56-57-42-22-14-16-24-52(42)69-62(57)58-45-31-39(64(4,5)6)27-30-49(45)67-50-33-46-53(34-47(50)65-59(56)60(58)67)70-61(37-19-11-8-12-20-37)55(46)36-17-9-7-10-18-36/h7-35,66H,1-6H3
InChIKeyUBISPHXTGOILJP-UHFFFAOYSA-N
MW903.91 g/mol
LogP16.64
Rot. Bonds5

About CID 174119493

CID 174119493 (PubChem CID 174119493) has the molecular formula C64H48BN2O3 and a molecular weight of 903.91 g/mol.

Molecular Properties

Compound NameCID 174119493
PubChem CID174119493
Molecular FormulaC64H48BN2O3
Molecular Weight903.91 g/mol
Exact Mass903.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)oc5cc4[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C64H48BN2O3/c1-63(2,3)38-25-28-40(29-26-38)66-48-35-54-43(41-21-13-15-23-51(41)68-54)32-44(48)56-57-42-22-14-16-24-52(42)69-62(57)58-45-31-39(64(4,5)6)27-30-49(45)67-50-33-46-53(34-47(50)65-59(56)60(58)67)70-61(37-19-11-8-12-20-37)55(46)36-17-9-7-10-18-36/h7-35,66H,1-6H3
InChIKeyUBISPHXTGOILJP-UHFFFAOYSA-N
XLogP16.64
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.91
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174119495
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CID 174119886
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CID 174120744
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CID 174120481
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CID 174131617
CID 174131617
CID 174119428
CID 174119428
CID 174118929
CID 174118929
CID 174120131
CID 174120131
CID 174122238
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CID 174113746

Frequently Asked Questions

What is the IUPAC name of CID 174119493?
The IUPAC name of CID 174119493 (CID 174119493) is not available.
What is the SMILES notation for CID 174119493?
The canonical SMILES for CID 174119493 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)oc5cc4[B]3)c3oc4ccccc4c23)cc1.
What is the InChIKey of CID 174119493?
The InChIKey is UBISPHXTGOILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BN2O3/c1-63(2,3)38-25-28-40(29-26-38)66-48-35-54-43(41-21-13-15-23-51(41)68-54)32-44(48)56-57-42-22-14-16-24-52(42)69-62(57)58-45-31-39(64(4,5)6)27-30-49(45)67-50-33-46-53(34-47(50)65-59(56)60(58)67)70-61(37-19-11-8-12-20-37)55(46)36-17-9-7-10-18-36/h7-35,66H,1-6H3.
What are the key properties of CID 174119493?
CID 174119493 has a molecular weight of 903.91 g/mol, XLogP of 16.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119493 is sourced from PubChem (CID 174119493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).