CID 167381693

C55H63N4O+ — CID 167381693

IUPAC—
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1
InChIInChI=1S/C55H63N4O/c1-51(2,3)36-18-17-19-40(28-36)58-35-59(58,48-25-22-37(31-49(48)58)52(4,5)6)41-29-39(53(7,8)9)30-43(33-41)60-42-23-24-45-44-20-15-16-21-46(44)57(47(45)34-42)50-32-38(26-27-56-50)55(13,14)54(10,11)12/h15-35H,1-14H3/q+1/t58-,59?/m0/s1
InChIKeyDLTCXACACDGIRI-MZJDMTOGSA-N
MW796.14 g/mol
LogP15.53
Rot. Bonds6

About CID 167381693

CID 167381693 (PubChem CID 167381693) has the molecular formula C55H63N4O+ and a molecular weight of 796.14 g/mol.

Molecular Properties

Compound NameCID 167381693
PubChem CID167381693
Molecular FormulaC55H63N4O+
Molecular Weight796.14 g/mol
Exact Mass795.50
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1
InChIInChI=1S/C55H63N4O/c1-51(2,3)36-18-17-19-40(28-36)58-35-59(58,48-25-22-37(31-49(48)58)52(4,5)6)41-29-39(53(7,8)9)30-43(33-41)60-42-23-24-45-44-20-15-16-21-46(44)57(47(45)34-42)50-32-38(26-27-56-50)55(13,14)54(10,11)12/h15-35H,1-14H3/q+1/t58-,59?/m0/s1
InChIKeyDLTCXACACDGIRI-MZJDMTOGSA-N
XLogP15.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.14
LogP ≤ 515.53
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 167382266
CID 167382266
CID 167382438
CID 167382438
CID 167381712
CID 167381712
CID 167382401
CID 167382401
CID 167382638
CID 167382638
CID 167381809
CID 167381809
CID 167381870
CID 167381870
CID 167382443
CID 167382443
CID 167382076
CID 167382076
CID 167382226
CID 167382226
CID 167381916
CID 167381916
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-tert-butyl-3-[3-(2,3,3-trimethylbutan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155650892

Frequently Asked Questions

What is the IUPAC name of CID 167381693?
The IUPAC name of CID 167381693 (CID 167381693) is not available.
What is the SMILES notation for CID 167381693?
The canonical SMILES for CID 167381693 is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C(C)(C)C)ccn4)c3c2)cc([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1.
What is the InChIKey of CID 167381693?
The InChIKey is DLTCXACACDGIRI-MZJDMTOGSA-N. The full InChI is InChI=1S/C55H63N4O/c1-51(2,3)36-18-17-19-40(28-36)58-35-59(58,48-25-22-37(31-49(48)58)52(4,5)6)41-29-39(53(7,8)9)30-43(33-41)60-42-23-24-45-44-20-15-16-21-46(44)57(47(45)34-42)50-32-38(26-27-56-50)55(13,14)54(10,11)12/h15-35H,1-14H3/q+1/t58-,59?/m0/s1.
What are the key properties of CID 167381693?
CID 167381693 has a molecular weight of 796.14 g/mol, XLogP of 15.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381693 is sourced from PubChem (CID 167381693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).