CID 171046850

C80H60N4O2 — CID 171046850

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H]
InChIInChI=1S/C80H60N4O2/c1-79(2,3)54-36-33-51(34-37-54)60-28-18-30-67-66-29-17-27-59(50-19-8-7-9-20-50)76(66)65-26-11-10-23-61(65)69-44-53(52-35-40-74-68(43-52)64-25-13-15-32-73(64)86-74)45-72-78(69)83(77(60)67)49-82(72)56-21-16-22-57(47-56)85-58-38-39-63-62-24-12-14-31-70(62)84(71(63)48-58)75-46-55(41-42-81-75)80(4,5)6/h7-48H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyCHFITGUWAFEXMI-SJHYFJIUSA-N
MW1114.42 g/mol
LogP20.80
Rot. Bonds7

About CID 171046850

CID 171046850 (PubChem CID 171046850) has the molecular formula C80H60N4O2 and a molecular weight of 1114.42 g/mol.

Molecular Properties

Compound NameCID 171046850
PubChem CID171046850
Molecular FormulaC80H60N4O2
Molecular Weight1114.42 g/mol
Exact Mass1113.50
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H]
InChIInChI=1S/C80H60N4O2/c1-79(2,3)54-36-33-51(34-37-54)60-28-18-30-67-66-29-17-27-59(50-19-8-7-9-20-50)76(66)65-26-11-10-23-61(65)69-44-53(52-35-40-74-68(43-52)64-25-13-15-32-73(64)86-74)45-72-78(69)83(77(60)67)49-82(72)56-21-16-22-57(47-56)85-58-38-39-63-62-24-12-14-31-70(62)84(71(63)48-58)75-46-55(41-42-81-75)80(4,5)6/h7-48H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyCHFITGUWAFEXMI-SJHYFJIUSA-N
XLogP20.80
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.42
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 171047250
CID 171047250
CID 171048118
CID 171048118
CID 171046646
CID 171046646
CID 171046882
CID 171046882
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CID 171047714
CID 171046726
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CID 171047548

Frequently Asked Questions

What is the IUPAC name of CID 171046850?
The IUPAC name of CID 171046850 (CID 171046850) is not available.
What is the SMILES notation for CID 171046850?
The canonical SMILES for CID 171046850 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171046850?
The InChIKey is CHFITGUWAFEXMI-SJHYFJIUSA-N. The full InChI is InChI=1S/C80H60N4O2/c1-79(2,3)54-36-33-51(34-37-54)60-28-18-30-67-66-29-17-27-59(50-19-8-7-9-20-50)76(66)65-26-11-10-23-61(65)69-44-53(52-35-40-74-68(43-52)64-25-13-15-32-73(64)86-74)45-72-78(69)83(77(60)67)49-82(72)56-21-16-22-57(47-56)85-58-38-39-63-62-24-12-14-31-70(62)84(71(63)48-58)75-46-55(41-42-81-75)80(4,5)6/h7-48H,1-6H3/i7D,8D,9D,19D,20D.
What are the key properties of CID 171046850?
CID 171046850 has a molecular weight of 1114.42 g/mol, XLogP of 20.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046850 is sourced from PubChem (CID 171046850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).