CID 167382401

C50H53N4O+ — CID 167382401

IUPAC—
SMILESCCC(C)(CC)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)(C)C)cc([N+]56[CH-][N@+]5(c5cccc(C(C)(C)C)c5)c5ccccc56)c4)cc32)c1
InChIInChI=1S/C50H53N4O/c1-10-50(9,11-2)35-25-26-51-47(30-35)52-43-20-13-12-19-41(43)42-24-23-39(32-44(42)52)55-40-29-36(49(6,7)8)28-38(31-40)54-33-53(54,45-21-14-15-22-46(45)54)37-18-16-17-34(27-37)48(3,4)5/h12-33H,10-11H2,1-9H3/q+1/t53-,54?/m0/s1
InChIKeyHNHKLQXRTSLMJW-AVRFZLNTSA-N
MW726.00 g/mol
LogP13.98
Rot. Bonds8

About CID 167382401

CID 167382401 (PubChem CID 167382401) has the molecular formula C50H53N4O+ and a molecular weight of 726.00 g/mol.

Molecular Properties

Compound NameCID 167382401
PubChem CID167382401
Molecular FormulaC50H53N4O+
Molecular Weight726.00 g/mol
Exact Mass725.42
IUPAC Name—
SMILESCCC(C)(CC)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)(C)C)cc([N+]56[CH-][N@+]5(c5cccc(C(C)(C)C)c5)c5ccccc56)c4)cc32)c1
InChIInChI=1S/C50H53N4O/c1-10-50(9,11-2)35-25-26-51-47(30-35)52-43-20-13-12-19-41(43)42-24-23-39(32-44(42)52)55-40-29-36(49(6,7)8)28-38(31-40)54-33-53(54,45-21-14-15-22-46(45)54)37-18-16-17-34(27-37)48(3,4)5/h12-33H,10-11H2,1-9H3/q+1/t53-,54?/m0/s1
InChIKeyHNHKLQXRTSLMJW-AVRFZLNTSA-N
XLogP13.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 513.98
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'}

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Related Compounds

CID 167382443
CID 167382443
CID 167381693
CID 167381693
CID 167382638
CID 167382638
CID 167382266
CID 167382266
CID 167382438
CID 167382438
CID 167381712
CID 167381712
CID 167381870
CID 167381870
CID 167381809
CID 167381809
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651139
CID 167382076
CID 167382076
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031

Frequently Asked Questions

What is the IUPAC name of CID 167382401?
The IUPAC name of CID 167382401 (CID 167382401) is not available.
What is the SMILES notation for CID 167382401?
The canonical SMILES for CID 167382401 is CCC(C)(CC)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)(C)C)cc([N+]56[CH-][N@+]5(c5cccc(C(C)(C)C)c5)c5ccccc56)c4)cc32)c1.
What is the InChIKey of CID 167382401?
The InChIKey is HNHKLQXRTSLMJW-AVRFZLNTSA-N. The full InChI is InChI=1S/C50H53N4O/c1-10-50(9,11-2)35-25-26-51-47(30-35)52-43-20-13-12-19-41(43)42-24-23-39(32-44(42)52)55-40-29-36(49(6,7)8)28-38(31-40)54-33-53(54,45-21-14-15-22-46(45)54)37-18-16-17-34(27-37)48(3,4)5/h12-33H,10-11H2,1-9H3/q+1/t53-,54?/m0/s1.
What are the key properties of CID 167382401?
CID 167382401 has a molecular weight of 726.00 g/mol, XLogP of 13.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382401 is sourced from PubChem (CID 167382401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).