CID 171046746

C74H58N4O — CID 171046746

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C74H58N4O/c1-73(2,3)54-37-38-75-70(44-54)78-67-34-18-17-31-62(67)63-36-35-57(46-68(63)78)79-56-26-19-25-55(45-56)76-47-77-71-64(32-20-33-66(71)74(4,5)6)60-29-15-13-27-58(60)59-28-14-16-30-61(59)65-42-53(43-69(76)72(65)77)52-40-50(48-21-9-7-10-22-48)39-51(41-52)49-23-11-8-12-24-49/h7-46H,1-6H3/i7D,8D,9D,10D,11D,12D,21D,22D,23D,24D,39D,40D,41D
InChIKeySKXHXJAFBYVEJP-XSKHVDEKSA-N
MW1032.38 g/mol
LogP18.90
Rot. Bonds7

About CID 171046746

CID 171046746 (PubChem CID 171046746) has the molecular formula C74H58N4O and a molecular weight of 1032.38 g/mol.

Molecular Properties

Compound NameCID 171046746
PubChem CID171046746
Molecular FormulaC74H58N4O
Molecular Weight1032.38 g/mol
Exact Mass1031.54
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C74H58N4O/c1-73(2,3)54-37-38-75-70(44-54)78-67-34-18-17-31-62(67)63-36-35-57(46-68(63)78)79-56-26-19-25-55(45-56)76-47-77-71-64(32-20-33-66(71)74(4,5)6)60-29-15-13-27-58(60)59-28-14-16-30-61(59)65-42-53(43-69(76)72(65)77)52-40-50(48-21-9-7-10-22-48)39-51(41-52)49-23-11-8-12-24-49/h7-46H,1-6H3/i7D,8D,9D,10D,11D,12D,21D,22D,23D,24D,39D,40D,41D
InChIKeySKXHXJAFBYVEJP-XSKHVDEKSA-N
XLogP18.90
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.38
LogP ≤ 518.90
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

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CID 171046642
CID 171047390
CID 171047390
CID 171047436
CID 171047436
CID 164733886
CID 164733886
CID 171047304
CID 171047304
CID 171046722
CID 171046722
CID 171047668
CID 171047668
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CID 171046870
CID 171046870

Frequently Asked Questions

What is the IUPAC name of CID 171046746?
The IUPAC name of CID 171046746 (CID 171046746) is not available.
What is the SMILES notation for CID 171046746?
The canonical SMILES for CID 171046746 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of CID 171046746?
The InChIKey is SKXHXJAFBYVEJP-XSKHVDEKSA-N. The full InChI is InChI=1S/C74H58N4O/c1-73(2,3)54-37-38-75-70(44-54)78-67-34-18-17-31-62(67)63-36-35-57(46-68(63)78)79-56-26-19-25-55(45-56)76-47-77-71-64(32-20-33-66(71)74(4,5)6)60-29-15-13-27-58(60)59-28-14-16-30-61(59)65-42-53(43-69(76)72(65)77)52-40-50(48-21-9-7-10-22-48)39-51(41-52)49-23-11-8-12-24-49/h7-46H,1-6H3/i7D,8D,9D,10D,11D,12D,21D,22D,23D,24D,39D,40D,41D.
What are the key properties of CID 171046746?
CID 171046746 has a molecular weight of 1032.38 g/mol, XLogP of 18.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046746 is sourced from PubChem (CID 171046746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).