CID 174121676

C65H58BN2S — CID 174121676

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)C(C)(C)c2ccccc2-6)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H58BN2S/c1-62(2,3)40-24-26-41(27-25-40)67-54-35-52-51(63(4,5)30-31-64(52,6)7)33-46(54)43-28-29-44-47-32-45-42-22-16-17-23-49(42)65(8,9)50(45)36-55(47)68-56-34-48-57(37-53(56)66-59(43)60(44)68)69-61(39-20-14-11-15-21-39)58(48)38-18-12-10-13-19-38/h10-29,32-37,67H,30-31H2,1-9H3
InChIKeyVVPICYRORONFPU-UHFFFAOYSA-N
MW910.07 g/mol
LogP16.66
Rot. Bonds5

About CID 174121676

CID 174121676 (PubChem CID 174121676) has the molecular formula C65H58BN2S and a molecular weight of 910.07 g/mol.

Molecular Properties

Compound NameCID 174121676
PubChem CID174121676
Molecular FormulaC65H58BN2S
Molecular Weight910.07 g/mol
Exact Mass909.44
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)C(C)(C)c2ccccc2-6)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H58BN2S/c1-62(2,3)40-24-26-41(27-25-40)67-54-35-52-51(63(4,5)30-31-64(52,6)7)33-46(54)43-28-29-44-47-32-45-42-22-16-17-23-49(42)65(8,9)50(45)36-55(47)68-56-34-48-57(37-53(56)66-59(43)60(44)68)69-61(39-20-14-11-15-21-39)58(48)38-18-12-10-13-19-38/h10-29,32-37,67H,30-31H2,1-9H3
InChIKeyVVPICYRORONFPU-UHFFFAOYSA-N
XLogP16.66
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.07
LogP ≤ 516.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174122733
CID 174122733
CID 174122063
CID 174122063
CID 174122030
CID 174122030
CID 174121718
CID 174121718
CID 174121897
CID 174121897
CID 174120383
CID 174120383
CID 174122738
CID 174122738
CID 174121923
CID 174121923
CID 174123052
CID 174123052
CID 174123049
CID 174123049
CID 174122820
CID 174122820
CID 174122322
CID 174122322

Frequently Asked Questions

What is the IUPAC name of CID 174121676?
The IUPAC name of CID 174121676 (CID 174121676) is not available.
What is the SMILES notation for CID 174121676?
The canonical SMILES for CID 174121676 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)C(C)(C)c2ccccc2-6)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of CID 174121676?
The InChIKey is VVPICYRORONFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58BN2S/c1-62(2,3)40-24-26-41(27-25-40)67-54-35-52-51(63(4,5)30-31-64(52,6)7)33-46(54)43-28-29-44-47-32-45-42-22-16-17-23-49(42)65(8,9)50(45)36-55(47)68-56-34-48-57(37-53(56)66-59(43)60(44)68)69-61(39-20-14-11-15-21-39)58(48)38-18-12-10-13-19-38/h10-29,32-37,67H,30-31H2,1-9H3.
What are the key properties of CID 174121676?
CID 174121676 has a molecular weight of 910.07 g/mol, XLogP of 16.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121676 is sourced from PubChem (CID 174121676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).