CID 177073419

C54H47F3N5OPt- — CID 177073419

IUPAC—
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c6ncc(C(F)(F)F)c7ccc8nc(C)n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C54H47F3N5O.Pt/c1-28-21-29(2)47(37(22-28)32-15-12-11-13-16-32)62-43-18-14-17-35(45(43)60-51(62)39-25-34(52(5,6)7)26-40(50(39)63)53(8,9)10)33-23-30(3)48-38(24-33)46-44-36(41(27-58-46)54(55,56)57)19-20-42-49(44)61(48)31(4)59-42;/h11-23,25-27,63H,1-10H3;/q-1;
InChIKeyRDDBPKFOGRGEQR-UHFFFAOYSA-N
MW1034.08 g/mol
LogP14.32
Rot. Bonds4

About CID 177073419

CID 177073419 (PubChem CID 177073419) has the molecular formula C54H47F3N5OPt- and a molecular weight of 1034.08 g/mol.

Molecular Properties

Compound NameCID 177073419
PubChem CID177073419
Molecular FormulaC54H47F3N5OPt-
Molecular Weight1034.08 g/mol
Exact Mass1033.34
IUPAC Name—
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c6ncc(C(F)(F)F)c7ccc8nc(C)n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C54H47F3N5O.Pt/c1-28-21-29(2)47(37(22-28)32-15-12-11-13-16-32)62-43-18-14-17-35(45(43)60-51(62)39-25-34(52(5,6)7)26-40(50(39)63)53(8,9)10)33-23-30(3)48-38(24-33)46-44-36(41(27-58-46)54(55,56)57)19-20-42-49(44)61(48)31(4)59-42;/h11-23,25-27,63H,1-10H3;/q-1;
InChIKeyRDDBPKFOGRGEQR-UHFFFAOYSA-N
XLogP14.32
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.08
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177073419?
The IUPAC name of CID 177073419 (CID 177073419) is not available.
What is the SMILES notation for CID 177073419?
The canonical SMILES for CID 177073419 is Cc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c6ncc(C(F)(F)F)c7ccc8nc(C)n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 177073419?
The InChIKey is RDDBPKFOGRGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47F3N5O.Pt/c1-28-21-29(2)47(37(22-28)32-15-12-11-13-16-32)62-43-18-14-17-35(45(43)60-51(62)39-25-34(52(5,6)7)26-40(50(39)63)53(8,9)10)33-23-30(3)48-38(24-33)46-44-36(41(27-58-46)54(55,56)57)19-20-42-49(44)61(48)31(4)59-42;/h11-23,25-27,63H,1-10H3;/q-1;.
What are the key properties of CID 177073419?
CID 177073419 has a molecular weight of 1034.08 g/mol, XLogP of 14.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177073419 is sourced from PubChem (CID 177073419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).