CID 174122063

C63H54BN2OS — CID 174122063

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C63H54BN2OS/c1-60(2,3)34-18-20-35(21-19-34)65-51-28-44-43-27-48-49(62(6,7)25-24-61(48,4)5)32-55(43)67-54(44)31-41(51)38-22-23-39-42-26-47-40(36-14-10-12-16-46(36)63(47,8)9)29-52(42)66-53-30-45-37-15-11-13-17-56(37)68-57(45)33-50(53)64-58(38)59(39)66/h10-23,26-33,65H,24-25H2,1-9H3
InChIKeyVXEUKJXLZWHOGZ-UHFFFAOYSA-N
MW898.02 g/mol
LogP16.38
Rot. Bonds3

About CID 174122063

CID 174122063 (PubChem CID 174122063) has the molecular formula C63H54BN2OS and a molecular weight of 898.02 g/mol.

Molecular Properties

Compound NameCID 174122063
PubChem CID174122063
Molecular FormulaC63H54BN2OS
Molecular Weight898.02 g/mol
Exact Mass897.40
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C63H54BN2OS/c1-60(2,3)34-18-20-35(21-19-34)65-51-28-44-43-27-48-49(62(6,7)25-24-61(48,4)5)32-55(43)67-54(44)31-41(51)38-22-23-39-42-26-47-40(36-14-10-12-16-46(36)63(47,8)9)29-52(42)66-53-30-45-37-15-11-13-17-56(37)68-57(45)33-50(53)64-58(38)59(39)66/h10-23,26-33,65H,24-25H2,1-9H3
InChIKeyVXEUKJXLZWHOGZ-UHFFFAOYSA-N
XLogP16.38
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.02
LogP ≤ 516.38
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 174122322
CID 174122322
CID 174122733
CID 174122733
CID 174121897
CID 174121897
CID 174121923
CID 174121923
CID 174122878
CID 174122878
CID 174123052
CID 174123052
CID 174122738
CID 174122738
CID 174123049
CID 174123049
CID 174121718
CID 174121718
CID 174128698
CID 174128698
CID 174127828
CID 174127828
CID 174122955
CID 174122955

Frequently Asked Questions

What is the IUPAC name of CID 174122063?
The IUPAC name of CID 174122063 (CID 174122063) is not available.
What is the SMILES notation for CID 174122063?
The canonical SMILES for CID 174122063 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of CID 174122063?
The InChIKey is VXEUKJXLZWHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN2OS/c1-60(2,3)34-18-20-35(21-19-34)65-51-28-44-43-27-48-49(62(6,7)25-24-61(48,4)5)32-55(43)67-54(44)31-41(51)38-22-23-39-42-26-47-40(36-14-10-12-16-46(36)63(47,8)9)29-52(42)66-53-30-45-37-15-11-13-17-56(37)68-57(45)33-50(53)64-58(38)59(39)66/h10-23,26-33,65H,24-25H2,1-9H3.
What are the key properties of CID 174122063?
CID 174122063 has a molecular weight of 898.02 g/mol, XLogP of 16.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122063 is sourced from PubChem (CID 174122063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).