CID 174120671

C59H46BN2OS — CID 174120671

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6oc8ccccc8c6cc5[B]4)CCCC7)c4sc5ccccc5c24)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C59H46BN2OS/c1-58(2,3)34-22-24-35(25-23-34)61-46-30-39-36-16-8-11-19-43(36)59(4,5)44(39)28-41(46)52-53-38-18-10-13-21-51(38)64-57(53)54-42-26-32-14-6-7-15-33(32)27-47(42)62-48-31-50-40(29-45(48)60-55(52)56(54)62)37-17-9-12-20-49(37)63-50/h8-13,16-31,61H,6-7,14-15H2,1-5H3
InChIKeyFVNQGZLUKFPPDE-UHFFFAOYSA-N
MW841.91 g/mol
LogP14.91
Rot. Bonds3

About CID 174120671

CID 174120671 (PubChem CID 174120671) has the molecular formula C59H46BN2OS and a molecular weight of 841.91 g/mol.

Molecular Properties

Compound NameCID 174120671
PubChem CID174120671
Molecular FormulaC59H46BN2OS
Molecular Weight841.91 g/mol
Exact Mass841.34
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6oc8ccccc8c6cc5[B]4)CCCC7)c4sc5ccccc5c24)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C59H46BN2OS/c1-58(2,3)34-22-24-35(25-23-34)61-46-30-39-36-16-8-11-19-43(36)59(4,5)44(39)28-41(46)52-53-38-18-10-13-21-51(38)64-57(53)54-42-26-32-14-6-7-15-33(32)27-47(42)62-48-31-50-40(29-45(48)60-55(52)56(54)62)37-17-9-12-20-49(37)63-50/h8-13,16-31,61H,6-7,14-15H2,1-5H3
InChIKeyFVNQGZLUKFPPDE-UHFFFAOYSA-N
XLogP14.91
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.91
LogP ≤ 514.91
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 174120360
CID 174120360
CID 174120893
CID 174120893
CID 174119886
CID 174119886
CID 174120481
CID 174120481
CID 174120131
CID 174120131
CID 174122322
CID 174122322
CID 174120884
CID 174120884
CID 174118929
CID 174118929
CID 174120744
CID 174120744
CID 174119428
CID 174119428
CID 174122455
CID 174122455
CID 174113746
CID 174113746

Frequently Asked Questions

What is the IUPAC name of CID 174120671?
The IUPAC name of CID 174120671 (CID 174120671) is not available.
What is the SMILES notation for CID 174120671?
The canonical SMILES for CID 174120671 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6oc8ccccc8c6cc5[B]4)CCCC7)c4sc5ccccc5c24)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of CID 174120671?
The InChIKey is FVNQGZLUKFPPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46BN2OS/c1-58(2,3)34-22-24-35(25-23-34)61-46-30-39-36-16-8-11-19-43(36)59(4,5)44(39)28-41(46)52-53-38-18-10-13-21-51(38)64-57(53)54-42-26-32-14-6-7-15-33(32)27-47(42)62-48-31-50-40(29-45(48)60-55(52)56(54)62)37-17-9-12-20-49(37)63-50/h8-13,16-31,61H,6-7,14-15H2,1-5H3.
What are the key properties of CID 174120671?
CID 174120671 has a molecular weight of 841.91 g/mol, XLogP of 14.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120671 is sourced from PubChem (CID 174120671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).