CID 168782405

C82H52N4O3Pt-2 — CID 168782405

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cc(-c8ccc9oc%10ccccc%10c9c8)cc(-c8ccc9oc%10ccccc%10c9c8)c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C82H52N4O3.Pt/c1-82(2,3)55-39-40-83-79(46-55)86-72-29-11-8-23-64(72)65-36-35-58(48-74(65)86)87-57-18-14-17-56(47-57)84-49-85-80-59(26-15-27-68(80)62-21-6-4-19-60(62)61-20-5-7-22-63(61)69-28-16-30-73(84)81(69)85)54-42-52(50-33-37-77-70(44-50)66-24-9-12-31-75(66)88-77)41-53(43-54)51-34-38-78-71(45-51)67-25-10-13-32-76(67)89-78;/h4-46H,1-3H3;/q-2;
InChIKeyIJCTVKZWTBLERF-UHFFFAOYSA-N
MW1336.42 g/mol
LogP21.00
Rot. Bonds7

About CID 168782405

CID 168782405 (PubChem CID 168782405) has the molecular formula C82H52N4O3Pt-2 and a molecular weight of 1336.42 g/mol.

Molecular Properties

Compound NameCID 168782405
PubChem CID168782405
Molecular FormulaC82H52N4O3Pt-2
Molecular Weight1336.42 g/mol
Exact Mass1335.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cc(-c8ccc9oc%10ccccc%10c9c8)cc(-c8ccc9oc%10ccccc%10c9c8)c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C82H52N4O3.Pt/c1-82(2,3)55-39-40-83-79(46-55)86-72-29-11-8-23-64(72)65-36-35-58(48-74(65)86)87-57-18-14-17-56(47-57)84-49-85-80-59(26-15-27-68(80)62-21-6-4-19-60(62)61-20-5-7-22-63(61)69-28-16-30-73(84)81(69)85)54-42-52(50-33-37-77-70(44-50)66-24-9-12-31-75(66)88-77)41-53(43-54)51-34-38-78-71(45-51)67-25-10-13-32-76(67)89-78;/h4-46H,1-3H3;/q-2;
InChIKeyIJCTVKZWTBLERF-UHFFFAOYSA-N
XLogP21.00
TPSA62.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.42
LogP ≤ 521.00
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 171047619
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CID 171047011
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Frequently Asked Questions

What is the IUPAC name of CID 168782405?
The IUPAC name of CID 168782405 (CID 168782405) is not available.
What is the SMILES notation for CID 168782405?
The canonical SMILES for CID 168782405 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cc(-c8ccc9oc%10ccccc%10c9c8)cc(-c8ccc9oc%10ccccc%10c9c8)c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 168782405?
The InChIKey is IJCTVKZWTBLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H52N4O3.Pt/c1-82(2,3)55-39-40-83-79(46-55)86-72-29-11-8-23-64(72)65-36-35-58(48-74(65)86)87-57-18-14-17-56(47-57)84-49-85-80-59(26-15-27-68(80)62-21-6-4-19-60(62)61-20-5-7-22-63(61)69-28-16-30-73(84)81(69)85)54-42-52(50-33-37-77-70(44-50)66-24-9-12-31-75(66)88-77)41-53(43-54)51-34-38-78-71(45-51)67-25-10-13-32-76(67)89-78;/h4-46H,1-3H3;/q-2;.
What are the key properties of CID 168782405?
CID 168782405 has a molecular weight of 1336.42 g/mol, XLogP of 21.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782405 is sourced from PubChem (CID 168782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).