CID 154595073

C55H45N7OPt — CID 154595073

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c(-n3c4[c-]c5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c1.[Pt+2]
InChIInChI=1S/C55H45N7O.Pt/c1-32(2)37-17-14-18-38(33(3)4)52(37)34-30-57-59(31-34)36-26-42-40-16-9-13-22-50(40)63-53(42)49(27-36)62-48-29-46-41(28-47(48)61-45-21-12-10-19-43(45)58-54(61)62)39-15-8-11-20-44(39)60(46)51-25-35(23-24-56-51)55(5,6)7;/h8-26,28,30-33H,1-7H3;/q-2;+2
InChIKeyWENZPKDSWKUXOK-UHFFFAOYSA-N
MW1015.09 g/mol
LogP13.82
Rot. Bonds6

About CID 154595073

CID 154595073 (PubChem CID 154595073) has the molecular formula C55H45N7OPt and a molecular weight of 1015.09 g/mol.

Molecular Properties

Compound NameCID 154595073
PubChem CID154595073
Molecular FormulaC55H45N7OPt
Molecular Weight1015.09 g/mol
Exact Mass1014.33
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c(-n3c4[c-]c5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c1.[Pt+2]
InChIInChI=1S/C55H45N7O.Pt/c1-32(2)37-17-14-18-38(33(3)4)52(37)34-30-57-59(31-34)36-26-42-40-16-9-13-22-50(40)63-53(42)49(27-36)62-48-29-46-41(28-47(48)61-45-21-12-10-19-43(45)58-54(61)62)39-15-8-11-20-44(39)60(46)51-25-35(23-24-56-51)55(5,6)7;/h8-26,28,30-33H,1-7H3;/q-2;+2
InChIKeyWENZPKDSWKUXOK-UHFFFAOYSA-N
XLogP13.82
TPSA71.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.09
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154595073?
The IUPAC name of CID 154595073 (CID 154595073) is not available.
What is the SMILES notation for CID 154595073?
The canonical SMILES for CID 154595073 is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c(-n3c4[c-]c5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c1.[Pt+2].
What is the InChIKey of CID 154595073?
The InChIKey is WENZPKDSWKUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N7O.Pt/c1-32(2)37-17-14-18-38(33(3)4)52(37)34-30-57-59(31-34)36-26-42-40-16-9-13-22-50(40)63-53(42)49(27-36)62-48-29-46-41(28-47(48)61-45-21-12-10-19-43(45)58-54(61)62)39-15-8-11-20-44(39)60(46)51-25-35(23-24-56-51)55(5,6)7;/h8-26,28,30-33H,1-7H3;/q-2;+2.
What are the key properties of CID 154595073?
CID 154595073 has a molecular weight of 1015.09 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154595073 is sourced from PubChem (CID 154595073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).