CID 171046778

C70H49N5O — CID 171046778

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccc(-n4c5ccccc5c5ccccc54)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H49N5O/c1-70(2,3)46-38-39-71-67(40-46)75-64-32-14-11-26-57(64)58-37-35-50(43-66(58)75)76-49-21-15-20-47(41-49)72-44-73-68-51(45-18-5-4-6-19-45)27-16-28-60(68)61-42-48(74-62-30-12-9-24-55(62)56-25-10-13-31-63(56)74)34-36-54(61)52-22-7-8-23-53(52)59-29-17-33-65(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,18D,19D
InChIKeyLIHGAONGLWSMPV-YDOPHBHKSA-N
MW981.23 g/mol
LogP17.37
Rot. Bonds6

About CID 171046778

CID 171046778 (PubChem CID 171046778) has the molecular formula C70H49N5O and a molecular weight of 981.23 g/mol.

Molecular Properties

Compound NameCID 171046778
PubChem CID171046778
Molecular FormulaC70H49N5O
Molecular Weight981.23 g/mol
Exact Mass980.43
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccc(-n4c5ccccc5c5ccccc54)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H49N5O/c1-70(2,3)46-38-39-71-67(40-46)75-64-32-14-11-26-57(64)58-37-35-50(43-66(58)75)76-49-21-15-20-47(41-49)72-44-73-68-51(45-18-5-4-6-19-45)27-16-28-60(68)61-42-48(74-62-30-12-9-24-55(62)56-25-10-13-31-63(56)74)34-36-54(61)52-22-7-8-23-53(52)59-29-17-33-65(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,18D,19D
InChIKeyLIHGAONGLWSMPV-YDOPHBHKSA-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

CID 164733886
CID 164733886
CID 171046870
CID 171046870
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 171046544
CID 171046544
CID 164733892
CID 164733892
CID 171046642
CID 171046642
CID 171047918
CID 171047918
CID 164733789
CID 164733789
CID 171046447
CID 171046447
CID 168782306
CID 168782306
CID 171046746
CID 171046746
CID 171047250
CID 171047250

Frequently Asked Questions

What is the IUPAC name of CID 171046778?
The IUPAC name of CID 171046778 (CID 171046778) is not available.
What is the SMILES notation for CID 171046778?
The canonical SMILES for CID 171046778 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccc(-n4c5ccccc5c5ccccc54)cc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171046778?
The InChIKey is LIHGAONGLWSMPV-YDOPHBHKSA-N. The full InChI is InChI=1S/C70H49N5O/c1-70(2,3)46-38-39-71-67(40-46)75-64-32-14-11-26-57(64)58-37-35-50(43-66(58)75)76-49-21-15-20-47(41-49)72-44-73-68-51(45-18-5-4-6-19-45)27-16-28-60(68)61-42-48(74-62-30-12-9-24-55(62)56-25-10-13-31-63(56)74)34-36-54(61)52-22-7-8-23-53(52)59-29-17-33-65(72)69(59)73/h4-43H,1-3H3/i4D,5D,6D,18D,19D.
What are the key properties of CID 171046778?
CID 171046778 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 171046778 is sourced from PubChem (CID 171046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).