CID 166043759

C54H48BN5OSi — CID 166043759

IUPAC—
SMILES[2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc1-2
InChIInChI=1S/C54H48BN5OSi/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37/h8-34H,1-7H3/i4D3
InChIKeySPYRIIHMQSFWAO-GKOSEXJESA-N
MW824.93 g/mol
LogP9.88
Rot. Bonds7

About CID 166043759

CID 166043759 (PubChem CID 166043759) has the molecular formula C54H48BN5OSi and a molecular weight of 824.93 g/mol.

Molecular Properties

Compound NameCID 166043759
PubChem CID166043759
Molecular FormulaC54H48BN5OSi
Molecular Weight824.93 g/mol
Exact Mass824.39
IUPAC Name—
SMILES[2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc1-2
InChIInChI=1S/C54H48BN5OSi/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37/h8-34H,1-7H3/i4D3
InChIKeySPYRIIHMQSFWAO-GKOSEXJESA-N
XLogP9.88
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.93
LogP ≤ 59.88
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'}

Analyze CID 166043759 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166043758
CID 166043758
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 154594847
9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
CID 154594843
8-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5,5-dimethyl-2-phenyl-1H-imidazo[5,1-c][2,4,1]benzoxazasilin-2-ium-1-ide
CID 171057341
CID 164734024
CID 164734024
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490664
14-[2,6-bis(3,5-diphenylphenyl)phenyl]-4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyspiro[1,14-diaza-8-silatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene-8,5'-benzo[b][1]benzosilole]
CID 155616563
CID 164729023
CID 164729023
CID 164734295
CID 164734295
3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073
CID 170654558
CID 170654558

Frequently Asked Questions

What is the IUPAC name of CID 166043759?
The IUPAC name of CID 166043759 (CID 166043759) is not available.
What is the SMILES notation for CID 166043759?
The canonical SMILES for CID 166043759 is [2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc1-2.
What is the InChIKey of CID 166043759?
The InChIKey is SPYRIIHMQSFWAO-GKOSEXJESA-N. The full InChI is InChI=1S/C54H48BN5OSi/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37/h8-34H,1-7H3/i4D3.
What are the key properties of CID 166043759?
CID 166043759 has a molecular weight of 824.93 g/mol, XLogP of 9.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166043759 is sourced from PubChem (CID 166043759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).