CID 167381809

C65H67N4O+ — CID 167381809

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3cc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)cc(-c5ccccc5)c3)c3ccc(C(C)(C)C)cc34)c2)c(C(C)C)c1
InChIInChI=1S/C65H67N4O/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,60-28-25-48(36-61(60)68)64(7,8)9)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12/h13-43H,1-12H3/q+1/t68-,69?/m0/s1
InChIKeyVXZDTKGMXAASJI-ZENFVBJLSA-N
MW920.28 g/mol
LogP18.61
Rot. Bonds10

About CID 167381809

CID 167381809 (PubChem CID 167381809) has the molecular formula C65H67N4O+ and a molecular weight of 920.28 g/mol.

Molecular Properties

Compound NameCID 167381809
PubChem CID167381809
Molecular FormulaC65H67N4O+
Molecular Weight920.28 g/mol
Exact Mass919.53
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3cc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)cc(-c5ccccc5)c3)c3ccc(C(C)(C)C)cc34)c2)c(C(C)C)c1
InChIInChI=1S/C65H67N4O/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,60-28-25-48(36-61(60)68)64(7,8)9)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12/h13-43H,1-12H3/q+1/t68-,69?/m0/s1
InChIKeyVXZDTKGMXAASJI-ZENFVBJLSA-N
XLogP18.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.28
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 167381809 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 167382076
CID 167382076
CID 167381712
CID 167381712
CID 167382705
CID 167382705
CID 167382638
CID 167382638
CID 167381693
CID 167381693
CID 167382266
CID 167382266
CID 167382438
CID 167382438
CID 167382443
CID 167382443
CID 167382401
CID 167382401
9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[3-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155651105
CID 167382506
CID 167382506
CID 167381804
CID 167381804

Frequently Asked Questions

What is the IUPAC name of CID 167381809?
The IUPAC name of CID 167381809 (CID 167381809) is not available.
What is the SMILES notation for CID 167381809?
The canonical SMILES for CID 167381809 is CC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3cc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)cc(-c5ccccc5)c3)c3ccc(C(C)(C)C)cc34)c2)c(C(C)C)c1.
What is the InChIKey of CID 167381809?
The InChIKey is VXZDTKGMXAASJI-ZENFVBJLSA-N. The full InChI is InChI=1S/C65H67N4O/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,60-28-25-48(36-61(60)68)64(7,8)9)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12/h13-43H,1-12H3/q+1/t68-,69?/m0/s1.
What are the key properties of CID 167381809?
CID 167381809 has a molecular weight of 920.28 g/mol, XLogP of 18.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381809 is sourced from PubChem (CID 167381809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).