CID 177075804

C65H56N5OPt-3 — CID 177075804

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cncc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C65H56N5O.Pt/c1-63(2,3)42-30-31-67-60(35-42)70-57-26-15-14-24-52(57)53-29-28-47(37-59(53)70)71-46-19-16-18-45(36-46)68-40-69-61-55(41-32-43(64(4,5)6)34-44(33-41)65(7,8)9)38-66-39-56(61)51-23-13-11-21-49(51)48-20-10-12-22-50(48)54-25-17-27-58(68)62(54)69;/h10-35,38-40H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyLBSHENQPOKSKOK-SBYXYGIXSA-N
MW1127.33 g/mol
LogP17.18
Rot. Bonds5

About CID 177075804

CID 177075804 (PubChem CID 177075804) has the molecular formula C65H56N5OPt-3 and a molecular weight of 1127.33 g/mol.

Molecular Properties

Compound NameCID 177075804
PubChem CID177075804
Molecular FormulaC65H56N5OPt-3
Molecular Weight1127.33 g/mol
Exact Mass1126.47
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cncc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C65H56N5O.Pt/c1-63(2,3)42-30-31-67-60(35-42)70-57-26-15-14-24-52(57)53-29-28-47(37-59(53)70)71-46-19-16-18-45(36-46)68-40-69-61-55(41-32-43(64(4,5)6)34-44(33-41)65(7,8)9)38-66-39-56(61)51-23-13-11-21-49(51)48-20-10-12-22-50(48)54-25-17-27-58(68)62(54)69;/h10-35,38-40H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyLBSHENQPOKSKOK-SBYXYGIXSA-N
XLogP17.18
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.33
LogP ≤ 517.18
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 177075605
CID 177075241
CID 177075241
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CID 177075780
CID 177075725
CID 177075725
CID 177075894
CID 177075894
CID 177075493
CID 177075493
CID 177075509
CID 177075509
CID 177075424
CID 177075424
CID 177075485
CID 177075485
CID 177075275
CID 177075275
CID 177075265
CID 177075265
CID 177075965
CID 177075965

Frequently Asked Questions

What is the IUPAC name of CID 177075804?
The IUPAC name of CID 177075804 (CID 177075804) is not available.
What is the SMILES notation for CID 177075804?
The canonical SMILES for CID 177075804 is [2H]C([2H])([2H])C(c1cc(-c2cncc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].
What is the InChIKey of CID 177075804?
The InChIKey is LBSHENQPOKSKOK-SBYXYGIXSA-N. The full InChI is InChI=1S/C65H56N5O.Pt/c1-63(2,3)42-30-31-67-60(35-42)70-57-26-15-14-24-52(57)53-29-28-47(37-59(53)70)71-46-19-16-18-45(36-46)68-40-69-61-55(41-32-43(64(4,5)6)34-44(33-41)65(7,8)9)38-66-39-56(61)51-23-13-11-21-49(51)48-20-10-12-22-50(48)54-25-17-27-58(68)62(54)69;/h10-35,38-40H,1-9H3;/q-3;/i4D3,5D3,6D3;.
What are the key properties of CID 177075804?
CID 177075804 has a molecular weight of 1127.33 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075804 is sourced from PubChem (CID 177075804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).