CID 170654728

C56H39N5O — CID 170654728

IUPAC—
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C56H39N5O/c1-39-34-54(57-37-51(39)42-22-10-4-11-23-42)61-52-31-15-14-28-49(52)50-33-32-46(36-53(50)61)62-45-27-16-26-44(35-45)60-38-59(56(58-60)43-24-12-5-13-25-43)55-47(40-18-6-2-7-19-40)29-17-30-48(55)41-20-8-3-9-21-41/h2-37H,1H3
InChIKeyLVLSCZDZHDJHTQ-UHFFFAOYSA-N
MW797.96 g/mol
LogP13.21
Rot. Bonds9

About CID 170654728

CID 170654728 (PubChem CID 170654728) has the molecular formula C56H39N5O and a molecular weight of 797.96 g/mol.

Molecular Properties

Compound NameCID 170654728
PubChem CID170654728
Molecular FormulaC56H39N5O
Molecular Weight797.96 g/mol
Exact Mass797.32
IUPAC Name—
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C56H39N5O/c1-39-34-54(57-37-51(39)42-22-10-4-11-23-42)61-52-31-15-14-28-49(52)50-33-32-46(36-53(50)61)62-45-27-16-26-44(35-45)60-38-59(56(58-60)43-24-12-5-13-25-43)55-47(40-18-6-2-7-19-40)29-17-30-48(55)41-20-8-3-9-21-41/h2-37H,1H3
InChIKeyLVLSCZDZHDJHTQ-UHFFFAOYSA-N
XLogP13.21
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 170654728 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 170654691
CID 170654691
CID 170654592
CID 170654592
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
CID 170654690
CID 170654690
9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610260
2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171426728
CID 170654752
CID 170654752
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427060
9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169288868
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
CID 166052925
9-[5-(4-tert-butylphenyl)-4-pentan-3-yl-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610682
CID 170654623
CID 170654623

Frequently Asked Questions

What is the IUPAC name of CID 170654728?
The IUPAC name of CID 170654728 (CID 170654728) is not available.
What is the SMILES notation for CID 170654728?
The canonical SMILES for CID 170654728 is Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)c4)cc32)ncc1-c1ccccc1.
What is the InChIKey of CID 170654728?
The InChIKey is LVLSCZDZHDJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5O/c1-39-34-54(57-37-51(39)42-22-10-4-11-23-42)61-52-31-15-14-28-49(52)50-33-32-46(36-53(50)61)62-45-27-16-26-44(35-45)60-38-59(56(58-60)43-24-12-5-13-25-43)55-47(40-18-6-2-7-19-40)29-17-30-48(55)41-20-8-3-9-21-41/h2-37H,1H3.
What are the key properties of CID 170654728?
CID 170654728 has a molecular weight of 797.96 g/mol, XLogP of 13.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654728 is sourced from PubChem (CID 170654728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).