CID 177075782

C80H60N5OPt-3 — CID 177075782

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(c(-n6c7ccccc7c7ccccc76)c4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H60N5O.Pt/c1-79(2,3)54-41-42-81-75(46-54)85-71-39-19-16-33-68(71)76-73(84-69-37-17-14-31-64(69)65-32-15-18-38-70(65)84)48-58(49-74(76)85)86-57-26-20-25-56(47-57)82-50-83-77-59(53-43-52(51-23-8-7-9-24-51)44-55(45-53)80(4,5)6)34-21-35-66(77)62-29-12-10-27-60(62)61-28-11-13-30-63(61)67-36-22-40-72(82)78(67)83;/h7-46,48,50H,1-6H3;/q-3;/i7D,8D,9D,23D,24D;
InChIKeyHNUKKWYMXOQLGY-XNDCCYNKSA-N
MW1307.50 g/mol
LogP21.25
Rot. Bonds7

About CID 177075782

CID 177075782 (PubChem CID 177075782) has the molecular formula C80H60N5OPt-3 and a molecular weight of 1307.50 g/mol.

Molecular Properties

Compound NameCID 177075782
PubChem CID177075782
Molecular FormulaC80H60N5OPt-3
Molecular Weight1307.50 g/mol
Exact Mass1306.48
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(c(-n6c7ccccc7c7ccccc76)c4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H60N5O.Pt/c1-79(2,3)54-41-42-81-75(46-54)85-71-39-19-16-33-68(71)76-73(84-69-37-17-14-31-64(69)65-32-15-18-38-70(65)84)48-58(49-74(76)85)86-57-26-20-25-56(47-57)82-50-83-77-59(53-43-52(51-23-8-7-9-24-51)44-55(45-53)80(4,5)6)34-21-35-66(77)62-29-12-10-27-60(62)61-28-11-13-30-63(61)67-36-22-40-72(82)78(67)83;/h7-46,48,50H,1-6H3;/q-3;/i7D,8D,9D,23D,24D;
InChIKeyHNUKKWYMXOQLGY-XNDCCYNKSA-N
XLogP21.25
TPSA40.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.50
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 177075757
CID 177075493
CID 177075493
CID 177075725
CID 177075725
CID 177075241
CID 177075241
CID 177075772
CID 177075772
CID 177075617
CID 177075617
CID 177075894
CID 177075894
CID 177075780
CID 177075780
CID 177075509
CID 177075509
CID 177075605
CID 177075605

Frequently Asked Questions

What is the IUPAC name of CID 177075782?
The IUPAC name of CID 177075782 (CID 177075782) is not available.
What is the SMILES notation for CID 177075782?
The canonical SMILES for CID 177075782 is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(c(-n6c7ccccc7c7ccccc76)c4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 177075782?
The InChIKey is HNUKKWYMXOQLGY-XNDCCYNKSA-N. The full InChI is InChI=1S/C80H60N5O.Pt/c1-79(2,3)54-41-42-81-75(46-54)85-71-39-19-16-33-68(71)76-73(84-69-37-17-14-31-64(69)65-32-15-18-38-70(65)84)48-58(49-74(76)85)86-57-26-20-25-56(47-57)82-50-83-77-59(53-43-52(51-23-8-7-9-24-51)44-55(45-53)80(4,5)6)34-21-35-66(77)62-29-12-10-27-60(62)61-28-11-13-30-63(61)67-36-22-40-72(82)78(67)83;/h7-46,48,50H,1-6H3;/q-3;/i7D,8D,9D,23D,24D;.
What are the key properties of CID 177075782?
CID 177075782 has a molecular weight of 1307.50 g/mol, XLogP of 21.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075782 is sourced from PubChem (CID 177075782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).