CID 177075275

C80H77N4OPt-3 — CID 177075275

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt]
InChIInChI=1S/C80H77N4O.Pt/c1-76(2,3)53-33-35-64-68-30-22-32-71-75(68)83(49-82(71)58-23-20-24-59(47-58)85-60-34-36-66-65-27-18-19-31-70(65)84(72(66)48-60)73-46-54(37-38-81-73)77(4,5)6)74-61(28-21-29-67(74)62-25-16-17-26-63(62)69(64)45-53)52-39-50(40-55(43-52)78(7,8)9)51-41-56(79(10,11)12)44-57(42-51)80(13,14)15;/h16-46,49H,1-15H3;/q-3;
InChIKeyYXTNGVZYWBMKRM-UHFFFAOYSA-N
MW1305.60 g/mol
LogP22.05
Rot. Bonds6

About CID 177075275

CID 177075275 (PubChem CID 177075275) has the molecular formula C80H77N4OPt-3 and a molecular weight of 1305.60 g/mol.

Molecular Properties

Compound NameCID 177075275
PubChem CID177075275
Molecular FormulaC80H77N4OPt-3
Molecular Weight1305.60 g/mol
Exact Mass1304.58
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt]
InChIInChI=1S/C80H77N4O.Pt/c1-76(2,3)53-33-35-64-68-30-22-32-71-75(68)83(49-82(71)58-23-20-24-59(47-58)85-60-34-36-66-65-27-18-19-31-70(65)84(72(66)48-60)73-46-54(37-38-81-73)77(4,5)6)74-61(28-21-29-67(74)62-25-16-17-26-63(62)69(64)45-53)52-39-50(40-55(43-52)78(7,8)9)51-41-56(79(10,11)12)44-57(42-51)80(13,14)15;/h16-46,49H,1-15H3;/q-3;
InChIKeyYXTNGVZYWBMKRM-UHFFFAOYSA-N
XLogP22.05
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.60
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 177075493
CID 177075757
CID 177075757
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CID 177075241
CID 177075725
CID 177075725
CID 177075536
CID 177075536
CID 177075772
CID 177075772
CID 177075442
CID 177075442
CID 177075605
CID 177075605
CID 177075894
CID 177075894
CID 177075780
CID 177075780
CID 177075617
CID 177075617
CID 177075524
CID 177075524

Frequently Asked Questions

What is the IUPAC name of CID 177075275?
The IUPAC name of CID 177075275 (CID 177075275) is not available.
What is the SMILES notation for CID 177075275?
The canonical SMILES for CID 177075275 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt].
What is the InChIKey of CID 177075275?
The InChIKey is YXTNGVZYWBMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H77N4O.Pt/c1-76(2,3)53-33-35-64-68-30-22-32-71-75(68)83(49-82(71)58-23-20-24-59(47-58)85-60-34-36-66-65-27-18-19-31-70(65)84(72(66)48-60)73-46-54(37-38-81-73)77(4,5)6)74-61(28-21-29-67(74)62-25-16-17-26-63(62)69(64)45-53)52-39-50(40-55(43-52)78(7,8)9)51-41-56(79(10,11)12)44-57(42-51)80(13,14)15;/h16-46,49H,1-15H3;/q-3;.
What are the key properties of CID 177075275?
CID 177075275 has a molecular weight of 1305.60 g/mol, XLogP of 22.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075275 is sourced from PubChem (CID 177075275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).