CID 177089991

C71H58BN5OPt-2 — CID 177089991

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])c5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)cc(-c4ccccc4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C71H58BN5O.Pt/c1-44-34-58(47-23-11-10-12-24-47)68(59(35-44)48-37-50(70(4,5)6)41-51(38-48)71(7,8)9)75-43-74(61-30-17-18-31-62(61)75)52-39-49(54-25-14-13-22-45(54)2)40-53(42-52)78-65-36-46(3)66-57-28-21-27-56-55-26-15-16-29-60(55)76-63-32-19-20-33-64(63)77(69(66)73-65)72(76)67(56)57;/h10-32,34-41H,1-9H3;/q-2;/i1D3,2D3,3D3,10D,11D,12D,23D,24D;
InChIKeyDCGAVLCFRSKSDX-XOELYRIBSA-N
MW1217.25 g/mol
LogP17.45
Rot. Bonds10

About CID 177089991

CID 177089991 (PubChem CID 177089991) has the molecular formula C71H58BN5OPt-2 and a molecular weight of 1217.25 g/mol.

Molecular Properties

Compound NameCID 177089991
PubChem CID177089991
Molecular FormulaC71H58BN5OPt-2
Molecular Weight1217.25 g/mol
Exact Mass1216.53
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])c5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)cc(-c4ccccc4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C71H58BN5O.Pt/c1-44-34-58(47-23-11-10-12-24-47)68(59(35-44)48-37-50(70(4,5)6)41-51(38-48)71(7,8)9)75-43-74(61-30-17-18-31-62(61)75)52-39-49(54-25-14-13-22-45(54)2)40-53(42-52)78-65-36-46(3)66-57-28-21-27-56-55-26-15-16-29-60(55)76-63-32-19-20-33-64(63)77(69(66)73-65)72(76)67(56)57;/h10-32,34-41H,1-9H3;/q-2;/i1D3,2D3,3D3,10D,11D,12D,23D,24D;
InChIKeyDCGAVLCFRSKSDX-XOELYRIBSA-N
XLogP17.45
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.25
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177089991?
The IUPAC name of CID 177089991 (CID 177089991) is not available.
What is the SMILES notation for CID 177089991?
The canonical SMILES for CID 177089991 is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])c5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)cc(-c4ccccc4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of CID 177089991?
The InChIKey is DCGAVLCFRSKSDX-XOELYRIBSA-N. The full InChI is InChI=1S/C71H58BN5O.Pt/c1-44-34-58(47-23-11-10-12-24-47)68(59(35-44)48-37-50(70(4,5)6)41-51(38-48)71(7,8)9)75-43-74(61-30-17-18-31-62(61)75)52-39-49(54-25-14-13-22-45(54)2)40-53(42-52)78-65-36-46(3)66-57-28-21-27-56-55-26-15-16-29-60(55)76-63-32-19-20-33-64(63)77(69(66)73-65)72(76)67(56)57;/h10-32,34-41H,1-9H3;/q-2;/i1D3,2D3,3D3,10D,11D,12D,23D,24D;.
What are the key properties of CID 177089991?
CID 177089991 has a molecular weight of 1217.25 g/mol, XLogP of 17.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177089991 is sourced from PubChem (CID 177089991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).