CID 171047918

C70H49N5O — CID 171047918

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H49N5O/c1-70(2,3)46-39-40-71-66(41-46)75-62-34-14-11-27-55(62)56-38-37-49(43-65(56)75)76-48-22-15-21-47(42-48)72-44-73-68-58(30-17-36-64(68)74-60-32-12-9-25-53(60)54-26-10-13-33-61(54)74)52-24-8-7-23-51(52)57-29-16-28-50(45-19-5-4-6-20-45)67(57)59-31-18-35-63(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,19D,20D
InChIKeyZQZLGLRJWKPWEE-XUQZGQBTSA-N
MW981.23 g/mol
LogP17.37
Rot. Bonds6

About CID 171047918

CID 171047918 (PubChem CID 171047918) has the molecular formula C70H49N5O and a molecular weight of 981.23 g/mol.

Molecular Properties

Compound NameCID 171047918
PubChem CID171047918
Molecular FormulaC70H49N5O
Molecular Weight981.23 g/mol
Exact Mass980.43
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H49N5O/c1-70(2,3)46-39-40-71-66(41-46)75-62-34-14-11-27-55(62)56-38-37-49(43-65(56)75)76-48-22-15-21-47(42-48)72-44-73-68-58(30-17-36-64(68)74-60-32-12-9-25-53(60)54-26-10-13-33-61(54)74)52-24-8-7-23-51(52)57-29-16-28-50(45-19-5-4-6-20-45)67(57)59-31-18-35-63(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,19D,20D
InChIKeyZQZLGLRJWKPWEE-XUQZGQBTSA-N
XLogP17.37
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.23
LogP ≤ 517.37
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 171046778
CID 171046778
CID 171047244
CID 171047244
CID 171047250
CID 171047250
CID 171046495
CID 171046495
CID 171047304
CID 171047304
CID 171048278
CID 171048278
CID 171046644
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CID 171048138
CID 171048138

Frequently Asked Questions

What is the IUPAC name of CID 171047918?
The IUPAC name of CID 171047918 (CID 171047918) is not available.
What is the SMILES notation for CID 171047918?
The canonical SMILES for CID 171047918 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171047918?
The InChIKey is ZQZLGLRJWKPWEE-XUQZGQBTSA-N. The full InChI is InChI=1S/C70H49N5O/c1-70(2,3)46-39-40-71-66(41-46)75-62-34-14-11-27-55(62)56-38-37-49(43-65(56)75)76-48-22-15-21-47(42-48)72-44-73-68-58(30-17-36-64(68)74-60-32-12-9-25-53(60)54-26-10-13-33-61(54)74)52-24-8-7-23-51(52)57-29-16-28-50(45-19-5-4-6-20-45)67(57)59-31-18-35-63(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,19D,20D.
What are the key properties of CID 171047918?
CID 171047918 has a molecular weight of 981.23 g/mol, XLogP of 17.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047918 is sourced from PubChem (CID 171047918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).