CID 171047234

C70H66N4O — CID 171047234

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)cc(C(C)(C)C)c1
InChIInChI=1S/C70H66N4O/c1-67(2,3)46-34-35-71-64(40-46)74-61-28-16-15-24-55(61)56-33-31-51(42-63(56)74)75-50-21-17-20-49(41-50)72-43-73-65-58(25-18-27-60(65)70(10,11)12)59-38-44(45-36-47(68(4,5)6)39-48(37-45)69(7,8)9)30-32-54(59)52-22-13-14-23-53(52)57-26-19-29-62(72)66(57)73/h13-42H,1-12H3
InChIKeyBCYLNEBXIWJNKH-UHFFFAOYSA-N
MW979.33 g/mol
LogP18.16
Rot. Bonds5

About CID 171047234

CID 171047234 (PubChem CID 171047234) has the molecular formula C70H66N4O and a molecular weight of 979.33 g/mol.

Molecular Properties

Compound NameCID 171047234
PubChem CID171047234
Molecular FormulaC70H66N4O
Molecular Weight979.33 g/mol
Exact Mass978.52
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)cc(C(C)(C)C)c1
InChIInChI=1S/C70H66N4O/c1-67(2,3)46-34-35-71-64(40-46)74-61-28-16-15-24-55(61)56-33-31-51(42-63(56)74)75-50-21-17-20-49(41-50)72-43-73-65-58(25-18-27-60(65)70(10,11)12)59-38-44(45-36-47(68(4,5)6)39-48(37-45)69(7,8)9)30-32-54(59)52-22-13-14-23-53(52)57-26-19-29-62(72)66(57)73/h13-42H,1-12H3
InChIKeyBCYLNEBXIWJNKH-UHFFFAOYSA-N
XLogP18.16
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.33
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171046912
CID 171046912
CID 171047112
CID 171047112
CID 171046746
CID 171046746
CID 171046882
CID 171046882
CID 171046756
CID 171046756
CID 164733886
CID 164733886
CID 171047996
CID 171047996
CID 171048138
CID 171048138
CID 171046642
CID 171046642
CID 171046870
CID 171046870
CID 171046778
CID 171046778
CID 177303419
CID 177303419

Frequently Asked Questions

What is the IUPAC name of CID 171047234?
The IUPAC name of CID 171047234 (CID 171047234) is not available.
What is the SMILES notation for CID 171047234?
The canonical SMILES for CID 171047234 is CC(C)(C)c1cc(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)cc(C(C)(C)C)c1.
What is the InChIKey of CID 171047234?
The InChIKey is BCYLNEBXIWJNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66N4O/c1-67(2,3)46-34-35-71-64(40-46)74-61-28-16-15-24-55(61)56-33-31-51(42-63(56)74)75-50-21-17-20-49(41-50)72-43-73-65-58(25-18-27-60(65)70(10,11)12)59-38-44(45-36-47(68(4,5)6)39-48(37-45)69(7,8)9)30-32-54(59)52-22-13-14-23-53(52)57-26-19-29-62(72)66(57)73/h13-42H,1-12H3.
What are the key properties of CID 171047234?
CID 171047234 has a molecular weight of 979.33 g/mol, XLogP of 18.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047234 is sourced from PubChem (CID 171047234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).