CID 167381712

C58H61N4O+ — CID 167381712

IUPAC—
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C58H61N4O/c1-55(2,3)40-22-25-52-53(33-40)62(37-61(52,62)44-29-39(38-18-14-13-15-19-38)28-42(30-44)57(7,8)9)45-31-43(58(10,11)12)32-47(35-45)63-46-23-24-49-48-20-16-17-21-50(48)60(51(49)36-46)54-34-41(26-27-59-54)56(4,5)6/h13-37H,1-12H3/q+1/t61-,62?/m0/s1
InChIKeyKUZBZROQURCBAN-HBKTZFFRSA-N
MW830.15 g/mol
LogP16.17
Rot. Bonds6

About CID 167381712

CID 167381712 (PubChem CID 167381712) has the molecular formula C58H61N4O+ and a molecular weight of 830.15 g/mol.

Molecular Properties

Compound NameCID 167381712
PubChem CID167381712
Molecular FormulaC58H61N4O+
Molecular Weight830.15 g/mol
Exact Mass829.48
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C58H61N4O/c1-55(2,3)40-22-25-52-53(33-40)62(37-61(52,62)44-29-39(38-18-14-13-15-19-38)28-42(30-44)57(7,8)9)45-31-43(58(10,11)12)32-47(35-45)63-46-23-24-49-48-20-16-17-21-50(48)60(51(49)36-46)54-34-41(26-27-59-54)56(4,5)6/h13-37H,1-12H3/q+1/t61-,62?/m0/s1
InChIKeyKUZBZROQURCBAN-HBKTZFFRSA-N
XLogP16.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.15
LogP ≤ 516.17
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 167382076
CID 167382076
CID 167381693
CID 167381693
CID 167381809
CID 167381809
CID 167382438
CID 167382438
CID 167382266
CID 167382266
CID 167382638
CID 167382638
CID 167382401
CID 167382401
CID 167381870
CID 167381870
2-[3-tert-butyl-5-[3-(3,5-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651750
2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 160769614
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 167381712?
The IUPAC name of CID 167381712 (CID 167381712) is not available.
What is the SMILES notation for CID 167381712?
The canonical SMILES for CID 167381712 is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of CID 167381712?
The InChIKey is KUZBZROQURCBAN-HBKTZFFRSA-N. The full InChI is InChI=1S/C58H61N4O/c1-55(2,3)40-22-25-52-53(33-40)62(37-61(52,62)44-29-39(38-18-14-13-15-19-38)28-42(30-44)57(7,8)9)45-31-43(58(10,11)12)32-47(35-45)63-46-23-24-49-48-20-16-17-21-50(48)60(51(49)36-46)54-34-41(26-27-59-54)56(4,5)6/h13-37H,1-12H3/q+1/t61-,62?/m0/s1.
What are the key properties of CID 167381712?
CID 167381712 has a molecular weight of 830.15 g/mol, XLogP of 16.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381712 is sourced from PubChem (CID 167381712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).