CID 164733892

C64H46N4O — CID 164733892

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C64H46N4O/c1-64(2,3)44-35-36-65-61(37-44)68-57-33-15-14-29-52(57)56-39-55(43-21-8-5-9-22-43)60(40-59(56)68)69-46-24-16-23-45(38-46)66-41-67-62-47(42-19-6-4-7-20-42)30-17-31-53(62)50-27-12-10-25-48(50)49-26-11-13-28-51(49)54-32-18-34-58(66)63(54)67/h4-40H,1-3H3/i5D,8D,9D,21D,22D
InChIKeyODDBWAYNQBSYAL-SAYWRSGUSA-N
MW892.13 g/mol
LogP15.94
Rot. Bonds6

About CID 164733892

CID 164733892 (PubChem CID 164733892) has the molecular formula C64H46N4O and a molecular weight of 892.13 g/mol.

Molecular Properties

Compound NameCID 164733892
PubChem CID164733892
Molecular FormulaC64H46N4O
Molecular Weight892.13 g/mol
Exact Mass891.40
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C64H46N4O/c1-64(2,3)44-35-36-65-61(37-44)68-57-33-15-14-29-52(57)56-39-55(43-21-8-5-9-22-43)60(40-59(56)68)69-46-24-16-23-45(38-46)66-41-67-62-47(42-19-6-4-7-20-42)30-17-31-53(62)50-27-12-10-25-48(50)49-26-11-13-28-51(49)54-32-18-34-58(66)63(54)67/h4-40H,1-3H3/i5D,8D,9D,21D,22D
InChIKeyODDBWAYNQBSYAL-SAYWRSGUSA-N
XLogP15.94
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.13
LogP ≤ 515.94
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 164733789
CID 164733789
CID 171046870
CID 171046870
CID 171046778
CID 171046778
CID 171046642
CID 171046642
3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[3-[3-[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)carbazole
CID 166497045
CID 171047918
CID 171047918
CID 164734024
CID 164734024
CID 171731765
CID 171731765
CID 171046544
CID 171046544
2-[3-[3-[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-carbazol-9-ylcarbazole
CID 155657269
CID 168782306
CID 168782306

Frequently Asked Questions

What is the IUPAC name of CID 164733892?
The IUPAC name of CID 164733892 (CID 164733892) is not available.
What is the SMILES notation for CID 164733892?
The canonical SMILES for CID 164733892 is [2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)c([2H])c1[2H].
What is the InChIKey of CID 164733892?
The InChIKey is ODDBWAYNQBSYAL-SAYWRSGUSA-N. The full InChI is InChI=1S/C64H46N4O/c1-64(2,3)44-35-36-65-61(37-44)68-57-33-15-14-29-52(57)56-39-55(43-21-8-5-9-22-43)60(40-59(56)68)69-46-24-16-23-45(38-46)66-41-67-62-47(42-19-6-4-7-20-42)30-17-31-53(62)50-27-12-10-25-48(50)49-26-11-13-28-51(49)54-32-18-34-58(66)63(54)67/h4-40H,1-3H3/i5D,8D,9D,21D,22D.
What are the key properties of CID 164733892?
CID 164733892 has a molecular weight of 892.13 g/mol, XLogP of 15.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164733892 is sourced from PubChem (CID 164733892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).