CID 171046870

C62H50N4O — CID 171046870

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C62H50N4O/c1-61(2,3)41-32-33-63-58(36-41)66-55-28-15-14-26-50(55)51-31-30-45(38-57(51)66)67-44-21-16-20-43(37-44)64-39-65-59-53(40-18-8-7-9-19-40)34-42(62(4,5)6)35-54(59)49-25-13-11-23-47(49)46-22-10-12-24-48(46)52-27-17-29-56(64)60(52)65/h7-38H,1-6H3/i7D,8D,9D,18D,19D
InChIKeyLOXKDXKNIIRNRA-HUGMFJETSA-N
MW872.14 g/mol
LogP15.57
Rot. Bonds5

About CID 171046870

CID 171046870 (PubChem CID 171046870) has the molecular formula C62H50N4O and a molecular weight of 872.14 g/mol.

Molecular Properties

Compound NameCID 171046870
PubChem CID171046870
Molecular FormulaC62H50N4O
Molecular Weight872.14 g/mol
Exact Mass871.43
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C62H50N4O/c1-61(2,3)41-32-33-63-58(36-41)66-55-28-15-14-26-50(55)51-31-30-45(38-57(51)66)67-44-21-16-20-43(37-44)64-39-65-59-53(40-18-8-7-9-19-40)34-42(62(4,5)6)35-54(59)49-25-13-11-23-47(49)46-22-10-12-24-48(46)52-27-17-29-56(64)60(52)65/h7-38H,1-6H3/i7D,8D,9D,18D,19D
InChIKeyLOXKDXKNIIRNRA-HUGMFJETSA-N
XLogP15.57
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.14
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164733886
CID 164733886
CID 171046778
CID 171046778
CID 171047244
CID 171047244
CID 171047250
CID 171047250
CID 171046642
CID 171046642
CID 171047918
CID 171047918
CID 171046644
CID 171046644
CID 164733892
CID 164733892
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428630
CID 171048278
CID 171048278
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171428278
CID 171048224
CID 171048224

Frequently Asked Questions

What is the IUPAC name of CID 171046870?
The IUPAC name of CID 171046870 (CID 171046870) is not available.
What is the SMILES notation for CID 171046870?
The canonical SMILES for CID 171046870 is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171046870?
The InChIKey is LOXKDXKNIIRNRA-HUGMFJETSA-N. The full InChI is InChI=1S/C62H50N4O/c1-61(2,3)41-32-33-63-58(36-41)66-55-28-15-14-26-50(55)51-31-30-45(38-57(51)66)67-44-21-16-20-43(37-44)64-39-65-59-53(40-18-8-7-9-19-40)34-42(62(4,5)6)35-54(59)49-25-13-11-23-47(49)46-22-10-12-24-48(46)52-27-17-29-56(64)60(52)65/h7-38H,1-6H3/i7D,8D,9D,18D,19D.
What are the key properties of CID 171046870?
CID 171046870 has a molecular weight of 872.14 g/mol, XLogP of 15.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046870 is sourced from PubChem (CID 171046870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).