CID 171731710

C61H44N4OPt-2 — CID 171731710

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5c(ccc7c5C(C)(C)c5ccccc5-7)-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C61H44N4O.Pt/c1-60(2,3)38-32-33-62-56(34-38)65-53-26-13-10-20-44(53)46-29-28-41(36-55(46)65)66-40-17-14-16-39(35-40)63-37-64-52-25-12-9-21-45(52)48-30-31-49-43-19-8-11-24-51(43)61(4,5)58(49)57(48)47-22-7-6-18-42(47)50-23-15-27-54(63)59(50)64;/h6-34H,1-5H3;/q-2;
InChIKeyAHTLFLJWZGXLPN-UHFFFAOYSA-N
MW1044.13 g/mol
LogP14.51
Rot. Bonds4

About CID 171731710

CID 171731710 (PubChem CID 171731710) has the molecular formula C61H44N4OPt-2 and a molecular weight of 1044.13 g/mol.

Molecular Properties

Compound NameCID 171731710
PubChem CID171731710
Molecular FormulaC61H44N4OPt-2
Molecular Weight1044.13 g/mol
Exact Mass1043.32
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5c(ccc7c5C(C)(C)c5ccccc5-7)-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C61H44N4O.Pt/c1-60(2,3)38-32-33-62-56(34-38)65-53-26-13-10-20-44(53)46-29-28-41(36-55(46)65)66-40-17-14-16-39(35-40)63-37-64-52-25-12-9-21-45(52)48-30-31-49-43-19-8-11-24-51(43)61(4,5)58(49)57(48)47-22-7-6-18-42(47)50-23-15-27-54(63)59(50)64;/h6-34H,1-5H3;/q-2;
InChIKeyAHTLFLJWZGXLPN-UHFFFAOYSA-N
XLogP14.51
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.13
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of CID 171731710?
The IUPAC name of CID 171731710 (CID 171731710) is not available.
What is the SMILES notation for CID 171731710?
The canonical SMILES for CID 171731710 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5c(ccc7c5C(C)(C)c5ccccc5-7)-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 171731710?
The InChIKey is AHTLFLJWZGXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N4O.Pt/c1-60(2,3)38-32-33-62-56(34-38)65-53-26-13-10-20-44(53)46-29-28-41(36-55(46)65)66-40-17-14-16-39(35-40)63-37-64-52-25-12-9-21-45(52)48-30-31-49-43-19-8-11-24-51(43)61(4,5)58(49)57(48)47-22-7-6-18-42(47)50-23-15-27-54(63)59(50)64;/h6-34H,1-5H3;/q-2;.
What are the key properties of CID 171731710?
CID 171731710 has a molecular weight of 1044.13 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171731710 is sourced from PubChem (CID 171731710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).