CID 164734228

C64H46BN5O — CID 164734228

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c5c(ccc42)-c2ccccc2B5N(c2ccccc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C64H46BN5O/c1-64(2,3)44-36-37-66-60(38-44)69-55-29-16-14-25-51(55)52-32-30-46(39-58(52)69)71-47-31-34-56-59(40-47)68-41-67(62-48(42-18-7-4-8-19-42)26-17-27-49(62)43-20-9-5-10-21-43)57-35-33-53-50-24-13-15-28-54(50)65(61(53)63(57)68)70(56)45-22-11-6-12-23-45/h4-40H,1-3H3/i4D,5D,7D,8D,9D,10D,18D,19D,20D,21D
InChIKeyLELLKVRUTGUERM-LLQGPUEHSA-N
MW921.98 g/mol
LogP13.86
Rot. Bonds7

About CID 164734228

CID 164734228 (PubChem CID 164734228) has the molecular formula C64H46BN5O and a molecular weight of 921.98 g/mol.

Molecular Properties

Compound NameCID 164734228
PubChem CID164734228
Molecular FormulaC64H46BN5O
Molecular Weight921.98 g/mol
Exact Mass921.44
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c5c(ccc42)-c2ccccc2B5N(c2ccccc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C64H46BN5O/c1-64(2,3)44-36-37-66-60(38-44)69-55-29-16-14-25-51(55)52-32-30-46(39-58(52)69)71-47-31-34-56-59(40-47)68-41-67(62-48(42-18-7-4-8-19-42)26-17-27-49(62)43-20-9-5-10-21-43)57-35-33-53-50-24-13-15-28-54(50)65(61(53)63(57)68)70(56)45-22-11-6-12-23-45/h4-40H,1-3H3/i4D,5D,7D,8D,9D,10D,18D,19D,20D,21D
InChIKeyLELLKVRUTGUERM-LLQGPUEHSA-N
XLogP13.86
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.98
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 155657269
9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171427040
CID 164733886
CID 164733886
CID 169052782
CID 169052782
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157389128
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3,5-diisocyanophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797771
CID 171046870
CID 171046870
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428630
CID 171046778
CID 171046778
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797855
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797977
[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane
CID 166497175

Frequently Asked Questions

What is the IUPAC name of CID 164734228?
The IUPAC name of CID 164734228 (CID 164734228) is not available.
What is the SMILES notation for CID 164734228?
The canonical SMILES for CID 164734228 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c5c(ccc42)-c2ccccc2B5N(c2ccccc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H].
What is the InChIKey of CID 164734228?
The InChIKey is LELLKVRUTGUERM-LLQGPUEHSA-N. The full InChI is InChI=1S/C64H46BN5O/c1-64(2,3)44-36-37-66-60(38-44)69-55-29-16-14-25-51(55)52-32-30-46(39-58(52)69)71-47-31-34-56-59(40-47)68-41-67(62-48(42-18-7-4-8-19-42)26-17-27-49(62)43-20-9-5-10-21-43)57-35-33-53-50-24-13-15-28-54(50)65(61(53)63(57)68)70(56)45-22-11-6-12-23-45/h4-40H,1-3H3/i4D,5D,7D,8D,9D,10D,18D,19D,20D,21D.
What are the key properties of CID 164734228?
CID 164734228 has a molecular weight of 921.98 g/mol, XLogP of 13.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734228 is sourced from PubChem (CID 164734228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).