CID 177073348

C58H48F3N4OPt- — CID 177073348

IUPAC—
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c6ncc(C(F)(F)F)c7ccc8c9ccccc9n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C58H48F3N4O.Pt/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48;/h10-26,28-30,66H,1-9H3;/q-1;
InChIKeyMMVSDYWPSRSLIB-UHFFFAOYSA-N
MW1069.12 g/mol
LogP15.77
Rot. Bonds4

About CID 177073348

CID 177073348 (PubChem CID 177073348) has the molecular formula C58H48F3N4OPt- and a molecular weight of 1069.12 g/mol.

Molecular Properties

Compound NameCID 177073348
PubChem CID177073348
Molecular FormulaC58H48F3N4OPt-
Molecular Weight1069.12 g/mol
Exact Mass1068.34
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)c7ccc8c9ccccc9n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C58H48F3N4O.Pt/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48;/h10-26,28-30,66H,1-9H3;/q-1;
InChIKeyMMVSDYWPSRSLIB-UHFFFAOYSA-N
XLogP15.77
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.12
LogP ≤ 515.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 177073348?
The IUPAC name of CID 177073348 (CID 177073348) is not available.
What is the SMILES notation for CID 177073348?
The canonical SMILES for CID 177073348 is Cc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c6ncc(C(F)(F)F)c7ccc8c9ccccc9n(c5c(C)c4)c8c76)cccc32)c(-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 177073348?
The InChIKey is MMVSDYWPSRSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F3N4O.Pt/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48;/h10-26,28-30,66H,1-9H3;/q-1;.
What are the key properties of CID 177073348?
CID 177073348 has a molecular weight of 1069.12 g/mol, XLogP of 15.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177073348 is sourced from PubChem (CID 177073348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).