CID 170654752

C61H57N5O — CID 170654752

IUPAC—
SMILESCc1cccc(-c2ccccc2)c1-c1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)c6ccccc6)ccn5)c4c3)c2)[c-][n+]1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C61H57N5O/c1-41-20-18-28-51(42-21-12-10-13-22-42)57(41)58-63-65(40-64(58)48-35-45(59(2,3)4)34-46(36-48)60(5,6)7)47-25-19-26-49(38-47)67-50-30-31-53-52-27-16-17-29-54(52)66(55(53)39-50)56-37-44(32-33-62-56)61(8,9)43-23-14-11-15-24-43/h10-39H,1-9H3
InChIKeyDTAPABGEAIXRPF-UHFFFAOYSA-N
MW876.16 g/mol
LogP14.80
Rot. Bonds9

About CID 170654752

CID 170654752 (PubChem CID 170654752) has the molecular formula C61H57N5O and a molecular weight of 876.16 g/mol.

Molecular Properties

Compound NameCID 170654752
PubChem CID170654752
Molecular FormulaC61H57N5O
Molecular Weight876.16 g/mol
Exact Mass875.46
IUPAC Name—
SMILESCc1cccc(-c2ccccc2)c1-c1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)c6ccccc6)ccn5)c4c3)c2)[c-][n+]1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C61H57N5O/c1-41-20-18-28-51(42-21-12-10-13-22-42)57(41)58-63-65(40-64(58)48-35-45(59(2,3)4)34-46(36-48)60(5,6)7)47-25-19-26-49(38-47)67-50-30-31-53-52-27-16-17-29-54(52)66(55(53)39-50)56-37-44(32-33-62-56)61(8,9)43-23-14-11-15-24-43/h10-39H,1-9H3
InChIKeyDTAPABGEAIXRPF-UHFFFAOYSA-N
XLogP14.80
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.16
LogP ≤ 514.80
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'}

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Related Compounds

CID 170654558
CID 170654558
2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158049407
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
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158880667
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(2-phenylpropan-2-yl)carbazole
CID 161072000
CID 170654728
CID 170654728
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
CID 161071999
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 162195106
2-[3-[3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-5-phenyl-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 158421665
6-tert-butyl-2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 162088252
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-[3-phenyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-(2-phenylpropan-2-yl)carbazole
CID 161071998

Frequently Asked Questions

What is the IUPAC name of CID 170654752?
The IUPAC name of CID 170654752 (CID 170654752) is not available.
What is the SMILES notation for CID 170654752?
The canonical SMILES for CID 170654752 is Cc1cccc(-c2ccccc2)c1-c1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)c6ccccc6)ccn5)c4c3)c2)[c-][n+]1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of CID 170654752?
The InChIKey is DTAPABGEAIXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N5O/c1-41-20-18-28-51(42-21-12-10-13-22-42)57(41)58-63-65(40-64(58)48-35-45(59(2,3)4)34-46(36-48)60(5,6)7)47-25-19-26-49(38-47)67-50-30-31-53-52-27-16-17-29-54(52)66(55(53)39-50)56-37-44(32-33-62-56)61(8,9)43-23-14-11-15-24-43/h10-39H,1-9H3.
What are the key properties of CID 170654752?
CID 170654752 has a molecular weight of 876.16 g/mol, XLogP of 14.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654752 is sourced from PubChem (CID 170654752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).