CID 171048118

C80H61N5O — CID 171048118

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C80H61N5O/c1-79(2,3)54-39-37-51(38-40-54)53-45-68-60-25-10-11-29-65(60)76-59(52-21-8-7-9-22-52)30-19-31-66(76)67-32-20-36-72(84-69-33-15-12-26-61(69)62-27-13-16-34-70(62)84)77(67)83-50-82(74(46-53)78(68)83)56-23-18-24-57(48-56)86-58-41-42-64-63-28-14-17-35-71(63)85(73(64)49-58)75-47-55(43-44-81-75)80(4,5)6/h7-49H,1-6H3/i7D,8D,9D,21D,22D
InChIKeyWBFNWVNWESWAAT-JBSHBFROSA-N
MW1113.43 g/mol
LogP20.33
Rot. Bonds7

About CID 171048118

CID 171048118 (PubChem CID 171048118) has the molecular formula C80H61N5O and a molecular weight of 1113.43 g/mol.

Molecular Properties

Compound NameCID 171048118
PubChem CID171048118
Molecular FormulaC80H61N5O
Molecular Weight1113.43 g/mol
Exact Mass1112.52
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C80H61N5O/c1-79(2,3)54-39-37-51(38-40-54)53-45-68-60-25-10-11-29-65(60)76-59(52-21-8-7-9-22-52)30-19-31-66(76)67-32-20-36-72(84-69-33-15-12-26-61(69)62-27-13-16-34-70(62)84)77(67)83-50-82(74(46-53)78(68)83)56-23-18-24-57(48-56)86-58-41-42-64-63-28-14-17-35-71(63)85(73(64)49-58)75-47-55(43-44-81-75)80(4,5)6/h7-49H,1-6H3/i7D,8D,9D,21D,22D
InChIKeyWBFNWVNWESWAAT-JBSHBFROSA-N
XLogP20.33
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.43
LogP ≤ 520.33
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 171046642
CID 171046642
CID 171047668
CID 171047668
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CID 171047020
CID 168782306
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Frequently Asked Questions

What is the IUPAC name of CID 171048118?
The IUPAC name of CID 171048118 (CID 171048118) is not available.
What is the SMILES notation for CID 171048118?
The canonical SMILES for CID 171048118 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H].
What is the InChIKey of CID 171048118?
The InChIKey is WBFNWVNWESWAAT-JBSHBFROSA-N. The full InChI is InChI=1S/C80H61N5O/c1-79(2,3)54-39-37-51(38-40-54)53-45-68-60-25-10-11-29-65(60)76-59(52-21-8-7-9-22-52)30-19-31-66(76)67-32-20-36-72(84-69-33-15-12-26-61(69)62-27-13-16-34-70(62)84)77(67)83-50-82(74(46-53)78(68)83)56-23-18-24-57(48-56)86-58-41-42-64-63-28-14-17-35-71(63)85(73(64)49-58)75-47-55(43-44-81-75)80(4,5)6/h7-49H,1-6H3/i7D,8D,9D,21D,22D.
What are the key properties of CID 171048118?
CID 171048118 has a molecular weight of 1113.43 g/mol, XLogP of 20.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048118 is sourced from PubChem (CID 171048118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).