CID 168782306

C70H48N4O2 — CID 168782306

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H48N4O2/c1-70(2,3)47-35-36-71-67(40-47)74-62-29-13-11-25-56(62)57-33-32-50(42-63(57)74)75-49-20-15-19-48(41-49)72-43-73-68-51(44-17-5-4-6-18-44)27-16-28-59(68)54-23-9-7-21-52(54)53-22-8-10-24-55(53)61-38-46(39-64(72)69(61)73)45-31-34-66-60(37-45)58-26-12-14-30-65(58)76-66/h4-42H,1-3H3/i4D,5D,6D,17D,18D
InChIKeyXLUMBAYHWMAZSU-PZPUJVFASA-N
MW982.21 g/mol
LogP17.84
Rot. Bonds6

About CID 168782306

CID 168782306 (PubChem CID 168782306) has the molecular formula C70H48N4O2 and a molecular weight of 982.21 g/mol.

Molecular Properties

Compound NameCID 168782306
PubChem CID168782306
Molecular FormulaC70H48N4O2
Molecular Weight982.21 g/mol
Exact Mass981.41
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C70H48N4O2/c1-70(2,3)47-35-36-71-67(40-47)74-62-29-13-11-25-56(62)57-33-32-50(42-63(57)74)75-49-20-15-19-48(41-49)72-43-73-68-51(44-17-5-4-6-18-44)27-16-28-59(68)54-23-9-7-21-52(54)53-22-8-10-24-55(53)61-38-46(39-64(72)69(61)73)45-31-34-66-60(37-45)58-26-12-14-30-65(58)76-66/h4-42H,1-3H3/i4D,5D,6D,17D,18D
InChIKeyXLUMBAYHWMAZSU-PZPUJVFASA-N
XLogP17.84
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.21
LogP ≤ 517.84
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 171046447
CID 171046447
CID 171046850
CID 171046850
CID 171047668
CID 171047668
CID 171047996
CID 171047996
CID 171047390
CID 171047390
CID 171046646
CID 171046646
CID 171047714
CID 171047714
CID 171046726
CID 171046726
CID 171046882
CID 171046882
CID 171046642
CID 171046642
CID 171047250
CID 171047250
CID 171048194
CID 171048194

Frequently Asked Questions

What is the IUPAC name of CID 168782306?
The IUPAC name of CID 168782306 (CID 168782306) is not available.
What is the SMILES notation for CID 168782306?
The canonical SMILES for CID 168782306 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 168782306?
The InChIKey is XLUMBAYHWMAZSU-PZPUJVFASA-N. The full InChI is InChI=1S/C70H48N4O2/c1-70(2,3)47-35-36-71-67(40-47)74-62-29-13-11-25-56(62)57-33-32-50(42-63(57)74)75-49-20-15-19-48(41-49)72-43-73-68-51(44-17-5-4-6-18-44)27-16-28-59(68)54-23-9-7-21-52(54)53-22-8-10-24-55(53)61-38-46(39-64(72)69(61)73)45-31-34-66-60(37-45)58-26-12-14-30-65(58)76-66/h4-42H,1-3H3/i4D,5D,6D,17D,18D.
What are the key properties of CID 168782306?
CID 168782306 has a molecular weight of 982.21 g/mol, XLogP of 17.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782306 is sourced from PubChem (CID 168782306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).