CID 171046764

C78H78N4O — CID 171046764

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cccc1C(C)(C)C)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C78H78N4O/c1-73(2,3)50-33-38-79-70(42-50)82-67-28-18-17-25-56(67)57-31-30-53(44-68(57)82)83-52-22-19-21-51(43-52)80-47-81-71-58(26-20-27-63(71)74(4,5)6)60-46-66-65(77(11,12)36-37-78(66,13)14)45-59(60)54-23-15-16-24-55(54)61-39-49(41-69(80)72(61)81)48-29-32-62-64(40-48)76(9,10)35-34-75(62,7)8/h15-33,38-46H,34-37H2,1-14H3/i7D3,8D3,9D3,10D3,29D,32D,34D2,35D2,40D
InChIKeyCDHWBVLJWVRRHE-APEQADCKSA-N
MW1106.62 g/mol
LogP20.27
Rot. Bonds9

About CID 171046764

CID 171046764 (PubChem CID 171046764) has the molecular formula C78H78N4O and a molecular weight of 1106.62 g/mol.

Molecular Properties

Compound NameCID 171046764
PubChem CID171046764
Molecular FormulaC78H78N4O
Molecular Weight1106.62 g/mol
Exact Mass1105.74
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cccc1C(C)(C)C)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C78H78N4O/c1-73(2,3)50-33-38-79-70(42-50)82-67-28-18-17-25-56(67)57-31-30-53(44-68(57)82)83-52-22-19-21-51(43-52)80-47-81-71-58(26-20-27-63(71)74(4,5)6)60-46-66-65(77(11,12)36-37-78(66,13)14)45-59(60)54-23-15-16-24-55(54)61-39-49(41-69(80)72(61)81)48-29-32-62-64(40-48)76(9,10)35-34-75(62,7)8/h15-33,38-46H,34-37H2,1-14H3/i7D3,8D3,9D3,10D3,29D,32D,34D2,35D2,40D
InChIKeyCDHWBVLJWVRRHE-APEQADCKSA-N
XLogP20.27
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.62
LogP ≤ 520.27
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 171047650
CID 171047650
CID 171046974
CID 171046974
CID 171048236
CID 171048236
CID 171047392
CID 171047392
CID 171046722
CID 171046722
CID 171046495
CID 171046495
CID 171047924
CID 171047924
CID 171046507
CID 171046507
CID 171047948
CID 171047948
CID 171048224
CID 171048224
CID 171046746
CID 171046746
CID 171047896
CID 171047896

Frequently Asked Questions

What is the IUPAC name of CID 171046764?
The IUPAC name of CID 171046764 (CID 171046764) is not available.
What is the SMILES notation for CID 171046764?
The canonical SMILES for CID 171046764 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cccc1C(C)(C)C)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of CID 171046764?
The InChIKey is CDHWBVLJWVRRHE-APEQADCKSA-N. The full InChI is InChI=1S/C78H78N4O/c1-73(2,3)50-33-38-79-70(42-50)82-67-28-18-17-25-56(67)57-31-30-53(44-68(57)82)83-52-22-19-21-51(43-52)80-47-81-71-58(26-20-27-63(71)74(4,5)6)60-46-66-65(77(11,12)36-37-78(66,13)14)45-59(60)54-23-15-16-24-55(54)61-39-49(41-69(80)72(61)81)48-29-32-62-64(40-48)76(9,10)35-34-75(62,7)8/h15-33,38-46H,34-37H2,1-14H3/i7D3,8D3,9D3,10D3,29D,32D,34D2,35D2,40D.
What are the key properties of CID 171046764?
CID 171046764 has a molecular weight of 1106.62 g/mol, XLogP of 20.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046764 is sourced from PubChem (CID 171046764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).