CID 167382638

C56H49N4O+ — CID 167382638

IUPAC—
SMILESCc1cccc(C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(-c4c(C)cccc4C)c2)c2ccccc23)c1
InChIInChI=1S/C56H49N4O/c1-36-15-12-16-37(2)54(36)40-19-14-20-43(29-40)59-35-60(59,52-24-11-10-23-51(52)59)44-30-41(55-38(3)17-13-18-39(55)4)31-46(33-44)61-45-25-26-48-47-21-8-9-22-49(47)58(50(48)34-45)53-32-42(27-28-57-53)56(5,6)7/h8-35H,1-7H3/q+1/t59-,60?/m0/s1
InChIKeyMQKAHEMMGAAOCC-ZOMBOAMHSA-N
MW794.04 g/mol
LogP15.18
Rot. Bonds7

About CID 167382638

CID 167382638 (PubChem CID 167382638) has the molecular formula C56H49N4O+ and a molecular weight of 794.04 g/mol.

Molecular Properties

Compound NameCID 167382638
PubChem CID167382638
Molecular FormulaC56H49N4O+
Molecular Weight794.04 g/mol
Exact Mass793.39
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(-c4c(C)cccc4C)c2)c2ccccc23)c1
InChIInChI=1S/C56H49N4O/c1-36-15-12-16-37(2)54(36)40-19-14-20-43(29-40)59-35-60(59,52-24-11-10-23-51(52)59)44-30-41(55-38(3)17-13-18-39(55)4)31-46(33-44)61-45-25-26-48-47-21-8-9-22-49(47)58(50(48)34-45)53-32-42(27-28-57-53)56(5,6)7/h8-35H,1-7H3/q+1/t59-,60?/m0/s1
InChIKeyMQKAHEMMGAAOCC-ZOMBOAMHSA-N
XLogP15.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.04
LogP ≤ 515.18
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 167382401
CID 167382401
CID 167381809
CID 167381809
CID 167381712
CID 167381712
CID 167382443
CID 167382443
CID 167381693
CID 167381693
CID 167382438
CID 167382438
CID 167382266
CID 167382266
CID 167381870
CID 167381870
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-ditert-butyl-3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-1-yl]-5-(2,6-dimethylphenyl)phenoxy]carbazole
CID 167381600
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413715
CID 167382076
CID 167382076
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2,6-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651546

Frequently Asked Questions

What is the IUPAC name of CID 167382638?
The IUPAC name of CID 167382638 (CID 167382638) is not available.
What is the SMILES notation for CID 167382638?
The canonical SMILES for CID 167382638 is Cc1cccc(C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(-c4c(C)cccc4C)c2)c2ccccc23)c1.
What is the InChIKey of CID 167382638?
The InChIKey is MQKAHEMMGAAOCC-ZOMBOAMHSA-N. The full InChI is InChI=1S/C56H49N4O/c1-36-15-12-16-37(2)54(36)40-19-14-20-43(29-40)59-35-60(59,52-24-11-10-23-51(52)59)44-30-41(55-38(3)17-13-18-39(55)4)31-46(33-44)61-45-25-26-48-47-21-8-9-22-49(47)58(50(48)34-45)53-32-42(27-28-57-53)56(5,6)7/h8-35H,1-7H3/q+1/t59-,60?/m0/s1.
What are the key properties of CID 167382638?
CID 167382638 has a molecular weight of 794.04 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382638 is sourced from PubChem (CID 167382638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).