CID 177075184

C64H54N5OPt-3 — CID 177075184

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccn2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C64H54N5O.Pt/c1-40(2)41-33-42(35-44(34-41)64(6,7)8)47-22-15-23-54-50-19-11-9-17-48(50)49-18-10-12-20-51(49)55-24-16-26-57-62(55)68(61(47)54)39-67(57)59-38-46(30-32-65-59)70-45-27-28-53-52-21-13-14-25-56(52)69(58(53)37-45)60-36-43(29-31-66-60)63(3,4)5;/h9-36,39-40H,1-8H3;/q-3;/i40D;
InChIKeyIHWSGEFGBKVYPR-ADUHDVFISA-N
MW1105.25 g/mol
LogP17.01
Rot. Bonds6

About CID 177075184

CID 177075184 (PubChem CID 177075184) has the molecular formula C64H54N5OPt-3 and a molecular weight of 1105.25 g/mol.

Molecular Properties

Compound NameCID 177075184
PubChem CID177075184
Molecular FormulaC64H54N5OPt-3
Molecular Weight1105.25 g/mol
Exact Mass1104.41
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccn2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C64H54N5O.Pt/c1-40(2)41-33-42(35-44(34-41)64(6,7)8)47-22-15-23-54-50-19-11-9-17-48(50)49-18-10-12-20-51(49)55-24-16-26-57-62(55)68(61(47)54)39-67(57)59-38-46(30-32-65-59)70-45-27-28-53-52-21-13-14-25-56(52)69(58(53)37-45)60-36-43(29-31-66-60)63(3,4)5;/h9-36,39-40H,1-8H3;/q-3;/i40D;
InChIKeyIHWSGEFGBKVYPR-ADUHDVFISA-N
XLogP17.01
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.25
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 177075617
CID 177075617
CID 177075442
CID 177075442
CID 177075493
CID 177075493
CID 177075485
CID 177075485
CID 177075536
CID 177075536
CID 177075275
CID 177075275
CID 177075241
CID 177075241
CID 177075757
CID 177075757
CID 177075725
CID 177075725
CID 177075780
CID 177075780
CID 177075605
CID 177075605
CID 177075407
CID 177075407

Frequently Asked Questions

What is the IUPAC name of CID 177075184?
The IUPAC name of CID 177075184 (CID 177075184) is not available.
What is the SMILES notation for CID 177075184?
The canonical SMILES for CID 177075184 is [2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccn2)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 177075184?
The InChIKey is IHWSGEFGBKVYPR-ADUHDVFISA-N. The full InChI is InChI=1S/C64H54N5O.Pt/c1-40(2)41-33-42(35-44(34-41)64(6,7)8)47-22-15-23-54-50-19-11-9-17-48(50)49-18-10-12-20-51(49)55-24-16-26-57-62(55)68(61(47)54)39-67(57)59-38-46(30-32-65-59)70-45-27-28-53-52-21-13-14-25-56(52)69(58(53)37-45)60-36-43(29-31-66-60)63(3,4)5;/h9-36,39-40H,1-8H3;/q-3;/i40D;.
What are the key properties of CID 177075184?
CID 177075184 has a molecular weight of 1105.25 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075184 is sourced from PubChem (CID 177075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).