CID 177075757

C80H77N4OPt-3 — CID 177075757

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4ccccc4c4cc(C(C)(C)C)cc5c4n(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)53-36-37-81-73(46-53)84-70-33-21-20-30-66(70)67-35-34-60(48-71(67)84)85-59-25-22-24-58(47-59)82-49-83-74-61(52-38-50(39-54(42-52)77(4,5)6)51-40-55(78(7,8)9)43-56(41-51)79(10,11)12)31-23-32-68(74)64-28-18-16-26-62(64)63-27-17-19-29-65(63)69-44-57(80(13,14)15)45-72(82)75(69)83;/h16-46,49H,1-15H3;/q-3;
InChIKeyYIQMYUUXEZNHHB-UHFFFAOYSA-N
MW1305.60 g/mol
LogP22.05
Rot. Bonds6

About CID 177075757

CID 177075757 (PubChem CID 177075757) has the molecular formula C80H77N4OPt-3 and a molecular weight of 1305.60 g/mol.

Molecular Properties

Compound NameCID 177075757
PubChem CID177075757
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(-c2cccc3c4ccccc4c4ccccc4c4cc(C(C)(C)C)cc5c4n(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)53-36-37-81-73(46-53)84-70-33-21-20-30-66(70)67-35-34-60(48-71(67)84)85-59-25-22-24-58(47-59)82-49-83-74-61(52-38-50(39-54(42-52)77(4,5)6)51-40-55(78(7,8)9)43-56(41-51)79(10,11)12)31-23-32-68(74)64-28-18-16-26-62(64)63-27-17-19-29-65(63)69-44-57(80(13,14)15)45-72(82)75(69)83;/h16-46,49H,1-15H3;/q-3;
InChIKeyYIQMYUUXEZNHHB-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'}

Analyze CID 177075757 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177075275
CID 177075275
CID 177075493
CID 177075493
CID 177075241
CID 177075241
CID 177075605
CID 177075605
CID 177075536
CID 177075536
CID 177075725
CID 177075725
CID 177075772
CID 177075772
CID 177075780
CID 177075780
CID 177075617
CID 177075617
CID 177075894
CID 177075894
CID 177075442
CID 177075442
CID 177075524
CID 177075524

Frequently Asked Questions

What is the IUPAC name of CID 177075757?
The IUPAC name of CID 177075757 (CID 177075757) is not available.
What is the SMILES notation for CID 177075757?
The canonical SMILES for CID 177075757 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc3c4ccccc4c4ccccc4c4cc(C(C)(C)C)cc5c4n(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 177075757?
The InChIKey is YIQMYUUXEZNHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H77N4O.Pt/c1-76(2,3)53-36-37-81-73(46-53)84-70-33-21-20-30-66(70)67-35-34-60(48-71(67)84)85-59-25-22-24-58(47-59)82-49-83-74-61(52-38-50(39-54(42-52)77(4,5)6)51-40-55(78(7,8)9)43-56(41-51)79(10,11)12)31-23-32-68(74)64-28-18-16-26-62(64)63-27-17-19-29-65(63)69-44-57(80(13,14)15)45-72(82)75(69)83;/h16-46,49H,1-15H3;/q-3;.
What are the key properties of CID 177075757?
CID 177075757 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 177075757 is sourced from PubChem (CID 177075757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).