CID 167381870

C54H59N4O+ — CID 167381870

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)c2ccccc23)c1
InChIInChI=1S/C54H59N4O/c1-52(2,3)38-25-26-55-51(32-38)56-47-20-14-13-19-45(47)46-24-23-43(34-48(46)56)59-44-31-40(54(7,8)9)30-42(33-44)58-35-57(58,49-21-15-16-22-50(49)58)41-28-37(36-17-11-10-12-18-36)27-39(29-41)53(4,5)6/h13-16,19-36H,10-12,17-18H2,1-9H3/q+1/t57-,58?/m0/s1
InChIKeyYLMUWLLEXHBMLI-BBRKILIBSA-N
MW780.09 g/mol
LogP15.25
Rot. Bonds6

About CID 167381870

CID 167381870 (PubChem CID 167381870) has the molecular formula C54H59N4O+ and a molecular weight of 780.09 g/mol.

Molecular Properties

Compound NameCID 167381870
PubChem CID167381870
Molecular FormulaC54H59N4O+
Molecular Weight780.09 g/mol
Exact Mass779.47
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)c2ccccc23)c1
InChIInChI=1S/C54H59N4O/c1-52(2,3)38-25-26-55-51(32-38)56-47-20-14-13-19-45(47)46-24-23-43(34-48(46)56)59-44-31-40(54(7,8)9)30-42(33-44)58-35-57(58,49-21-15-16-22-50(49)58)41-28-37(36-17-11-10-12-18-36)27-39(29-41)53(4,5)6/h13-16,19-36H,10-12,17-18H2,1-9H3/q+1/t57-,58?/m0/s1
InChIKeyYLMUWLLEXHBMLI-BBRKILIBSA-N
XLogP15.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.09
LogP ≤ 515.25
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 167381712
CID 167381712
CID 167381693
CID 167381693
CID 167382443
CID 167382443
CID 167382638
CID 167382638
CID 167382266
CID 167382266
CID 167382438
CID 167382438
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
CID 167382076
CID 167382076
CID 167381809
CID 167381809
(4R,5R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-cyclohexyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 170932836
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641

Frequently Asked Questions

What is the IUPAC name of CID 167381870?
The IUPAC name of CID 167381870 (CID 167381870) is not available.
What is the SMILES notation for CID 167381870?
The canonical SMILES for CID 167381870 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)c2ccccc23)c1.
What is the InChIKey of CID 167381870?
The InChIKey is YLMUWLLEXHBMLI-BBRKILIBSA-N. The full InChI is InChI=1S/C54H59N4O/c1-52(2,3)38-25-26-55-51(32-38)56-47-20-14-13-19-45(47)46-24-23-43(34-48(46)56)59-44-31-40(54(7,8)9)30-42(33-44)58-35-57(58,49-21-15-16-22-50(49)58)41-28-37(36-17-11-10-12-18-36)27-39(29-41)53(4,5)6/h13-16,19-36H,10-12,17-18H2,1-9H3/q+1/t57-,58?/m0/s1.
What are the key properties of CID 167381870?
CID 167381870 has a molecular weight of 780.09 g/mol, XLogP of 15.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381870 is sourced from PubChem (CID 167381870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).