CID 170654558

C61H57N5O — CID 170654558

IUPAC—
SMILESCC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c(-c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C61H57N5O/c1-59(2,3)43-32-33-62-56(37-43)66-54-29-17-16-26-52(54)53-31-30-49(39-55(53)66)67-48-25-18-24-46(38-48)64-40-65(47-35-44(60(4,5)6)34-45(36-47)61(7,8)9)63-58(64)57-50(41-20-12-10-13-21-41)27-19-28-51(57)42-22-14-11-15-23-42/h10-39H,1-9H3
InChIKeyNXURXNKHVIUNFN-UHFFFAOYSA-N
MW876.16 g/mol
LogP15.13
Rot. Bonds8

About CID 170654558

CID 170654558 (PubChem CID 170654558) has the molecular formula C61H57N5O and a molecular weight of 876.16 g/mol.

Molecular Properties

Compound NameCID 170654558
PubChem CID170654558
Molecular FormulaC61H57N5O
Molecular Weight876.16 g/mol
Exact Mass875.46
IUPAC Name—
SMILESCC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c(-c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C61H57N5O/c1-59(2,3)43-32-33-62-56(37-43)66-54-29-17-16-26-52(54)53-31-30-49(39-55(53)66)67-48-25-18-24-46(38-48)64-40-65(47-35-44(60(4,5)6)34-45(36-47)61(7,8)9)63-58(64)57-50(41-20-12-10-13-21-41)27-19-28-51(57)42-22-14-11-15-23-42/h10-39H,1-9H3
InChIKeyNXURXNKHVIUNFN-UHFFFAOYSA-N
XLogP15.13
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.16
LogP ≤ 515.13
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 170654558 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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
CID 170654752
CID 170654752
CID 170654916
CID 170654916
CID 164734024
CID 164734024
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 166029298
[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-phenylphenyl]-dimethyl-trimethylsilylsilane
CID 171057265
2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176596470
CID 170654678
CID 170654678
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 164788662
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole
CID 177128570
CID 171731765
CID 171731765

Frequently Asked Questions

What is the IUPAC name of CID 170654558?
The IUPAC name of CID 170654558 (CID 170654558) is not available.
What is the SMILES notation for CID 170654558?
The canonical SMILES for CID 170654558 is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c(-c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of CID 170654558?
The InChIKey is NXURXNKHVIUNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N5O/c1-59(2,3)43-32-33-62-56(37-43)66-54-29-17-16-26-52(54)53-31-30-49(39-55(53)66)67-48-25-18-24-46(38-48)64-40-65(47-35-44(60(4,5)6)34-45(36-47)61(7,8)9)63-58(64)57-50(41-20-12-10-13-21-41)27-19-28-51(57)42-22-14-11-15-23-42/h10-39H,1-9H3.
What are the key properties of CID 170654558?
CID 170654558 has a molecular weight of 876.16 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654558 is sourced from PubChem (CID 170654558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).