CID 177075617

C65H55N4OPt-3 — CID 177075617

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C65H55N4O.Pt/c1-41(2)42-34-43(36-45(35-42)65(6,7)8)49-25-16-26-56-52-22-11-9-20-50(52)51-21-10-12-23-53(51)57-27-17-29-59-63(57)68(62(49)56)40-67(59)46-18-15-19-47(38-46)70-48-30-31-55-54-24-13-14-28-58(54)69(60(55)39-48)61-37-44(32-33-66-61)64(3,4)5;/h9-37,40-41H,1-8H3;/q-3;/i41D;
InChIKeyKKEVAHZXDKCDQA-JGQPGXJJSA-N
MW1104.27 g/mol
LogP17.61
Rot. Bonds6

About CID 177075617

CID 177075617 (PubChem CID 177075617) has the molecular formula C65H55N4OPt-3 and a molecular weight of 1104.27 g/mol.

Molecular Properties

Compound NameCID 177075617
PubChem CID177075617
Molecular FormulaC65H55N4OPt-3
Molecular Weight1104.27 g/mol
Exact Mass1103.41
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)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C65H55N4O.Pt/c1-41(2)42-34-43(36-45(35-42)65(6,7)8)49-25-16-26-56-52-22-11-9-20-50(52)51-21-10-12-23-53(51)57-27-17-29-59-63(57)68(62(49)56)40-67(59)46-18-15-19-47(38-46)70-48-30-31-55-54-24-13-14-28-58(54)69(60(55)39-48)61-37-44(32-33-66-61)64(3,4)5;/h9-37,40-41H,1-8H3;/q-3;/i41D;
InChIKeyKKEVAHZXDKCDQA-JGQPGXJJSA-N
XLogP17.61
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.27
LogP ≤ 517.61
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

CID 177075442
CID 177075442
CID 177075184
CID 177075184
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 177075780
CID 177075780
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075894
CID 177075894

Frequently Asked Questions

What is the IUPAC name of CID 177075617?
The IUPAC name of CID 177075617 (CID 177075617) is not available.
What is the SMILES notation for CID 177075617?
The canonical SMILES for CID 177075617 is [2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 177075617?
The InChIKey is KKEVAHZXDKCDQA-JGQPGXJJSA-N. The full InChI is InChI=1S/C65H55N4O.Pt/c1-41(2)42-34-43(36-45(35-42)65(6,7)8)49-25-16-26-56-52-22-11-9-20-50(52)51-21-10-12-23-53(51)57-27-17-29-59-63(57)68(62(49)56)40-67(59)46-18-15-19-47(38-46)70-48-30-31-55-54-24-13-14-28-58(54)69(60(55)39-48)61-37-44(32-33-66-61)64(3,4)5;/h9-37,40-41H,1-8H3;/q-3;/i41D;.
What are the key properties of CID 177075617?
CID 177075617 has a molecular weight of 1104.27 g/mol, XLogP of 17.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075617 is sourced from PubChem (CID 177075617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).