CID 174114150

C72H74BN2O — CID 174114150

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc6c(cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)CCC6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C72H74BN2O/c1-67(2,3)43-24-27-45(28-25-43)74-59-38-50-49-36-54-57(72(13,14)33-31-69(54,7)8)41-63(49)76-62(50)39-48(59)52-35-51(47-23-19-18-22-46(47)42-20-16-15-17-21-42)64-53-37-55-56(71(11,12)32-30-70(55,9)10)40-61(53)75-60-29-26-44(68(4,5)6)34-58(60)73-65(52)66(64)75/h15-29,34-41,74H,30-33H2,1-14H3
InChIKeyJIPNMKHTQYTNDH-UHFFFAOYSA-N
MW994.21 g/mol
LogP18.69
Rot. Bonds5

About CID 174114150

CID 174114150 (PubChem CID 174114150) has the molecular formula C72H74BN2O and a molecular weight of 994.21 g/mol.

Molecular Properties

Compound NameCID 174114150
PubChem CID174114150
Molecular FormulaC72H74BN2O
Molecular Weight994.21 g/mol
Exact Mass993.59
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc6c(cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)CCC6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C72H74BN2O/c1-67(2,3)43-24-27-45(28-25-43)74-59-38-50-49-36-54-57(72(13,14)33-31-69(54,7)8)41-63(49)76-62(50)39-48(59)52-35-51(47-23-19-18-22-46(47)42-20-16-15-17-21-42)64-53-37-55-56(71(11,12)32-30-70(55,9)10)40-61(53)75-60-29-26-44(68(4,5)6)34-58(60)73-65(52)66(64)75/h15-29,34-41,74H,30-33H2,1-14H3
InChIKeyJIPNMKHTQYTNDH-UHFFFAOYSA-N
XLogP18.69
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.21
LogP ≤ 518.69
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 174114295
CID 174114295
CID 174114204
CID 174114204
CID 174122267
CID 174122267
CID 174121718
CID 174121718
CID 174127687
CID 174127687
CID 174113633
CID 174113633
CID 174122063
CID 174122063
CID 174115255
CID 174115255
CID 174113883
CID 174113883
CID 174120884
CID 174120884
CID 174120131
CID 174120131
CID 174114111
CID 174114111

Frequently Asked Questions

What is the IUPAC name of CID 174114150?
The IUPAC name of CID 174114150 (CID 174114150) is not available.
What is the SMILES notation for CID 174114150?
The canonical SMILES for CID 174114150 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc6c(cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)CCC6(C)C)oc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of CID 174114150?
The InChIKey is JIPNMKHTQYTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74BN2O/c1-67(2,3)43-24-27-45(28-25-43)74-59-38-50-49-36-54-57(72(13,14)33-31-69(54,7)8)41-63(49)76-62(50)39-48(59)52-35-51(47-23-19-18-22-46(47)42-20-16-15-17-21-42)64-53-37-55-56(71(11,12)32-30-70(55,9)10)40-61(53)75-60-29-26-44(68(4,5)6)34-58(60)73-65(52)66(64)75/h15-29,34-41,74H,30-33H2,1-14H3.
What are the key properties of CID 174114150?
CID 174114150 has a molecular weight of 994.21 g/mol, XLogP of 18.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114150 is sourced from PubChem (CID 174114150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).