CID 174014523

C84H83BN3O — CID 174014523

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc5c3[B]c3cc6c(cc3N5c3ccc5c(c3)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)oc3ccccc34)ccc21
InChIInChI=1S/C84H83BN3O/c1-79(2)39-41-81(5,6)68-45-57(31-37-66(68)79)86-73-49-64-62-25-19-20-26-76(62)89-77(64)50-63(73)65-46-61(87(58-32-27-55(28-33-58)53-21-15-13-16-22-53)59-34-29-56(30-35-59)54-23-17-14-18-24-54)48-75-78(65)85-72-51-70-71(84(11,12)44-43-83(70,9)10)52-74(72)88(75)60-36-38-67-69(47-60)82(7,8)42-40-80(67,3)4/h13-38,45-52,86H,39-44H2,1-12H3
InChIKeyNTKVGQIKEVRHHF-UHFFFAOYSA-N
MW1161.42 g/mol
LogP22.29
Rot. Bonds9

About CID 174014523

CID 174014523 (PubChem CID 174014523) has the molecular formula C84H83BN3O and a molecular weight of 1161.42 g/mol.

Molecular Properties

Compound NameCID 174014523
PubChem CID174014523
Molecular FormulaC84H83BN3O
Molecular Weight1161.42 g/mol
Exact Mass1160.66
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc5c3[B]c3cc6c(cc3N5c3ccc5c(c3)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)oc3ccccc34)ccc21
InChIInChI=1S/C84H83BN3O/c1-79(2)39-41-81(5,6)68-45-57(31-37-66(68)79)86-73-49-64-62-25-19-20-26-76(62)89-77(64)50-63(73)65-46-61(87(58-32-27-55(28-33-58)53-21-15-13-16-22-53)59-34-29-56(30-35-59)54-23-17-14-18-24-54)48-75-78(65)85-72-51-70-71(84(11,12)44-43-83(70,9)10)52-74(72)88(75)60-36-38-67-69(47-60)82(7,8)42-40-80(67,3)4/h13-38,45-52,86H,39-44H2,1-12H3
InChIKeyNTKVGQIKEVRHHF-UHFFFAOYSA-N
XLogP22.29
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.42
LogP ≤ 522.29
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

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CID 174133024
CID 174113438
CID 174113438
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CID 174018386
CID 174014741
CID 174014741
CID 174015478
CID 174015478
CID 174016248
CID 174016248
CID 174018290
CID 174018290
CID 174113452
CID 174113452
CID 174014927
CID 174014927
CID 174015783
CID 174015783
CID 174133044
CID 174133044
CID 174114849
CID 174114849

Frequently Asked Questions

What is the IUPAC name of CID 174014523?
The IUPAC name of CID 174014523 (CID 174014523) is not available.
What is the SMILES notation for CID 174014523?
The canonical SMILES for CID 174014523 is CC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc5c3[B]c3cc6c(cc3N5c3ccc5c(c3)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)oc3ccccc34)ccc21.
What is the InChIKey of CID 174014523?
The InChIKey is NTKVGQIKEVRHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H83BN3O/c1-79(2)39-41-81(5,6)68-45-57(31-37-66(68)79)86-73-49-64-62-25-19-20-26-76(62)89-77(64)50-63(73)65-46-61(87(58-32-27-55(28-33-58)53-21-15-13-16-22-53)59-34-29-56(30-35-59)54-23-17-14-18-24-54)48-75-78(65)85-72-51-70-71(84(11,12)44-43-83(70,9)10)52-74(72)88(75)60-36-38-67-69(47-60)82(7,8)42-40-80(67,3)4/h13-38,45-52,86H,39-44H2,1-12H3.
What are the key properties of CID 174014523?
CID 174014523 has a molecular weight of 1161.42 g/mol, XLogP of 22.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014523 is sourced from PubChem (CID 174014523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).