CID 171048091

C84H63N5O2Pt-2 — CID 171048091

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C84H63N5O2.Pt/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78;/h8-38,41-45,48-49H,39-40H2,1-7H3;/q-2;
InChIKeyYAWFEQCXVHYEEL-UHFFFAOYSA-N
MW1369.54 g/mol
LogP21.21
Rot. Bonds6

About CID 171048091

CID 171048091 (PubChem CID 171048091) has the molecular formula C84H63N5O2Pt-2 and a molecular weight of 1369.54 g/mol.

Molecular Properties

Compound NameCID 171048091
PubChem CID171048091
Molecular FormulaC84H63N5O2Pt-2
Molecular Weight1369.54 g/mol
Exact Mass1368.46
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C84H63N5O2.Pt/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78;/h8-38,41-45,48-49H,39-40H2,1-7H3;/q-2;
InChIKeyYAWFEQCXVHYEEL-UHFFFAOYSA-N
XLogP21.21
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.54
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 171048092
CID 171048092
CID 168782405
CID 168782405
CID 171046979
CID 171046979
CID 171047657
CID 171047657
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CID 171047923
CID 171047719
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CID 171047513

Frequently Asked Questions

What is the IUPAC name of CID 171048091?
The IUPAC name of CID 171048091 (CID 171048091) is not available.
What is the SMILES notation for CID 171048091?
The canonical SMILES for CID 171048091 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 171048091?
The InChIKey is YAWFEQCXVHYEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H63N5O2.Pt/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78;/h8-38,41-45,48-49H,39-40H2,1-7H3;/q-2;.
What are the key properties of CID 171048091?
CID 171048091 has a molecular weight of 1369.54 g/mol, XLogP of 21.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048091 is sourced from PubChem (CID 171048091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).