CID 177075772

C84H68N5OPt-3 — CID 177075772

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)cc1.[Pt]
InChIInChI=1S/C84H68N5O.Pt/c1-82(2,3)56-37-35-53(36-38-56)54-45-55(47-58(46-54)84(7,8)9)63-29-19-30-71-66-25-12-10-23-64(66)65-24-11-13-26-67(65)72-31-20-34-77-81(72)87(80(63)71)52-86(77)59-21-18-22-61(49-59)90-62-40-41-70-73-50-60(88-74-32-16-14-27-68(74)69-28-15-17-33-75(69)88)39-42-76(73)89(78(70)51-62)79-48-57(43-44-85-79)83(4,5)6;/h10-48,50,52H,1-9H3;/q-3;
InChIKeyGFJUSZXJCQDPHC-UHFFFAOYSA-N
MW1358.58 g/mol
LogP22.55
Rot. Bonds7

About CID 177075772

CID 177075772 (PubChem CID 177075772) has the molecular formula C84H68N5OPt-3 and a molecular weight of 1358.58 g/mol.

Molecular Properties

Compound NameCID 177075772
PubChem CID177075772
Molecular FormulaC84H68N5OPt-3
Molecular Weight1358.58 g/mol
Exact Mass1357.51
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)cc1.[Pt]
InChIInChI=1S/C84H68N5O.Pt/c1-82(2,3)56-37-35-53(36-38-56)54-45-55(47-58(46-54)84(7,8)9)63-29-19-30-71-66-25-12-10-23-64(66)65-24-11-13-26-67(65)72-31-20-34-77-81(72)87(80(63)71)52-86(77)59-21-18-22-61(49-59)90-62-40-41-70-73-50-60(88-74-32-16-14-27-68(74)69-28-15-17-33-75(69)88)39-42-76(73)89(78(70)51-62)79-48-57(43-44-85-79)83(4,5)6;/h10-48,50,52H,1-9H3;/q-3;
InChIKeyGFJUSZXJCQDPHC-UHFFFAOYSA-N
XLogP22.55
TPSA40.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.58
LogP ≤ 522.55
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 177075894
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CID 177075617
CID 177075617
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CID 177075442
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CID 177075780
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CID 177075605

Frequently Asked Questions

What is the IUPAC name of CID 177075772?
The IUPAC name of CID 177075772 (CID 177075772) is not available.
What is the SMILES notation for CID 177075772?
The canonical SMILES for CID 177075772 is CC(C)(C)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)[CH-]N6c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cc(C(C)(C)C)c2)cc1.[Pt].
What is the InChIKey of CID 177075772?
The InChIKey is GFJUSZXJCQDPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H68N5O.Pt/c1-82(2,3)56-37-35-53(36-38-56)54-45-55(47-58(46-54)84(7,8)9)63-29-19-30-71-66-25-12-10-23-64(66)65-24-11-13-26-67(65)72-31-20-34-77-81(72)87(80(63)71)52-86(77)59-21-18-22-61(49-59)90-62-40-41-70-73-50-60(88-74-32-16-14-27-68(74)69-28-15-17-33-75(69)88)39-42-76(73)89(78(70)51-62)79-48-57(43-44-85-79)83(4,5)6;/h10-48,50,52H,1-9H3;/q-3;.
What are the key properties of CID 177075772?
CID 177075772 has a molecular weight of 1358.58 g/mol, XLogP of 22.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075772 is sourced from PubChem (CID 177075772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).