CID 174122030

C65H58BN4S — CID 174122030

IUPAC—
SMILESCn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2cc4c(cc2c2ccc(-c5cc6c(cc5Nc5ccc(C(C)(C)C)cc5)sc5cc7c(cc56)C(C)(C)CCC7(C)C)c(c21)[B]3)C(C)(C)c1ccccc1-4
InChIInChI=1S/C65H58BN4S/c1-62(2,3)37-20-22-38(23-21-37)67-52-34-58-45(46-30-49-50(32-57(46)71-58)64(6,7)27-26-63(49,4)5)28-43(52)40-24-25-41-44-29-48-42(39-18-14-15-19-47(39)65(48,8)9)31-54(44)70-55-35-56-53(33-51(55)66-59(40)60(41)70)68-61(69(56)10)36-16-12-11-13-17-36/h11-25,28-35,67H,26-27H2,1-10H3
InChIKeyVVHLIZYEAGTHKK-UHFFFAOYSA-N
MW938.09 g/mol
LogP16.04
Rot. Bonds4

About CID 174122030

CID 174122030 (PubChem CID 174122030) has the molecular formula C65H58BN4S and a molecular weight of 938.09 g/mol.

Molecular Properties

Compound NameCID 174122030
PubChem CID174122030
Molecular FormulaC65H58BN4S
Molecular Weight938.09 g/mol
Exact Mass937.45
IUPAC Name—
SMILESCn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2cc4c(cc2c2ccc(-c5cc6c(cc5Nc5ccc(C(C)(C)C)cc5)sc5cc7c(cc56)C(C)(C)CCC7(C)C)c(c21)[B]3)C(C)(C)c1ccccc1-4
InChIInChI=1S/C65H58BN4S/c1-62(2,3)37-20-22-38(23-21-37)67-52-34-58-45(46-30-49-50(32-57(46)71-58)64(6,7)27-26-63(49,4)5)28-43(52)40-24-25-41-44-29-48-42(39-18-14-15-19-47(39)65(48,8)9)31-54(44)70-55-35-56-53(33-51(55)66-59(40)60(41)70)68-61(69(56)10)36-16-12-11-13-17-36/h11-25,28-35,67H,26-27H2,1-10H3
InChIKeyVVHLIZYEAGTHKK-UHFFFAOYSA-N
XLogP16.04
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.09
LogP ≤ 516.04
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

CID 174121718
CID 174121718
CID 174122733
CID 174122733
CID 174121676
CID 174121676
CID 174122063
CID 174122063
CID 174123049
CID 174123049
CID 174121923
CID 174121923
CID 174121897
CID 174121897
CID 174122878
CID 174122878
CID 174122738
CID 174122738
CID 174123052
CID 174123052
CID 174122550
CID 174122550
CID 174113883
CID 174113883

Frequently Asked Questions

What is the IUPAC name of CID 174122030?
The IUPAC name of CID 174122030 (CID 174122030) is not available.
What is the SMILES notation for CID 174122030?
The canonical SMILES for CID 174122030 is Cn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2cc4c(cc2c2ccc(-c5cc6c(cc5Nc5ccc(C(C)(C)C)cc5)sc5cc7c(cc56)C(C)(C)CCC7(C)C)c(c21)[B]3)C(C)(C)c1ccccc1-4.
What is the InChIKey of CID 174122030?
The InChIKey is VVHLIZYEAGTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58BN4S/c1-62(2,3)37-20-22-38(23-21-37)67-52-34-58-45(46-30-49-50(32-57(46)71-58)64(6,7)27-26-63(49,4)5)28-43(52)40-24-25-41-44-29-48-42(39-18-14-15-19-47(39)65(48,8)9)31-54(44)70-55-35-56-53(33-51(55)66-59(40)60(41)70)68-61(69(56)10)36-16-12-11-13-17-36/h11-25,28-35,67H,26-27H2,1-10H3.
What are the key properties of CID 174122030?
CID 174122030 has a molecular weight of 938.09 g/mol, XLogP of 16.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122030 is sourced from PubChem (CID 174122030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).