CID 171048029

C86H76N4O2Pt-2 — CID 171048029

IUPAC—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C86H76N4O2.Pt/c1-82(2,3)55-36-39-87-79(46-55)90-74-30-18-16-26-64(74)65-34-33-60(48-75(65)90)91-59-23-20-22-58(47-59)88-51-89-80-61(54-40-56(83(4,5)6)45-57(41-54)84(7,8)9)28-21-29-67(80)69-50-73-72(85(10,11)37-38-86(73,12)13)49-68(69)62-24-14-15-25-63(62)71-43-53(44-76(88)81(71)89)52-32-35-78-70(42-52)66-27-17-19-31-77(66)92-78;/h14-36,39-46,49-50H,37-38H2,1-13H3;/q-2;
InChIKeyIZGCOJNGYYGWMY-UHFFFAOYSA-N
MW1392.66 g/mol
LogP22.38
Rot. Bonds6

About CID 171048029

CID 171048029 (PubChem CID 171048029) has the molecular formula C86H76N4O2Pt-2 and a molecular weight of 1392.66 g/mol.

Molecular Properties

Compound NameCID 171048029
PubChem CID171048029
Molecular FormulaC86H76N4O2Pt-2
Molecular Weight1392.66 g/mol
Exact Mass1391.56
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C86H76N4O2.Pt/c1-82(2,3)55-36-39-87-79(46-55)90-74-30-18-16-26-64(74)65-34-33-60(48-75(65)90)91-59-23-20-22-58(47-59)88-51-89-80-61(54-40-56(83(4,5)6)45-57(41-54)84(7,8)9)28-21-29-67(80)69-50-73-72(85(10,11)37-38-86(73,12)13)49-68(69)62-24-14-15-25-63(62)71-43-53(44-76(88)81(71)89)52-32-35-78-70(42-52)66-27-17-19-31-77(66)92-78;/h14-36,39-46,49-50H,37-38H2,1-13H3;/q-2;
InChIKeyIZGCOJNGYYGWMY-UHFFFAOYSA-N
XLogP22.38
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.66
LogP ≤ 522.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171046468
CID 171047923
CID 171047923
CID 171047513
CID 171047513
CID 171047947
CID 171047947
CID 171047619
CID 171047619
CID 171047011
CID 171047011
CID 171046979
CID 171046979
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CID 171047585

Frequently Asked Questions

What is the IUPAC name of CID 171048029?
The IUPAC name of CID 171048029 (CID 171048029) is not available.
What is the SMILES notation for CID 171048029?
The canonical SMILES for CID 171048029 is CC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 171048029?
The InChIKey is IZGCOJNGYYGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H76N4O2.Pt/c1-82(2,3)55-36-39-87-79(46-55)90-74-30-18-16-26-64(74)65-34-33-60(48-75(65)90)91-59-23-20-22-58(47-59)88-51-89-80-61(54-40-56(83(4,5)6)45-57(41-54)84(7,8)9)28-21-29-67(80)69-50-73-72(85(10,11)37-38-86(73,12)13)49-68(69)62-24-14-15-25-63(62)71-43-53(44-76(88)81(71)89)52-32-35-78-70(42-52)66-27-17-19-31-77(66)92-78;/h14-36,39-46,49-50H,37-38H2,1-13H3;/q-2;.
What are the key properties of CID 171048029?
CID 171048029 has a molecular weight of 1392.66 g/mol, XLogP of 22.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048029 is sourced from PubChem (CID 171048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).