CID 177090416

C72H54BN5OPt-2 — CID 177090416

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4nc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)cc(C([2H])([2H])[2H])c4-c4ccccc4)ccc3)c3ccccc32)c1
InChIInChI=1S/C72H54BN5O.Pt/c1-48(2)41-51-44-62(54-39-37-53(38-40-54)52-22-8-5-9-23-52)70(63(45-51)56-26-18-21-49(3)42-56)76-47-75(65-34-16-17-35-66(65)76)58-29-19-30-59(46-58)79-72-69(55-24-10-6-11-25-55)50(4)43-68(74-72)77-67-36-20-32-61-60-31-14-15-33-64(60)78(71(61)67)73(77)57-27-12-7-13-28-57;/h5-35,37-40,42-45,48H,41H2,1-4H3;/q-2;/i3D3,4D3,41D2;
InChIKeyKERIPTYHDYWEFB-UGPDOMHSSA-N
MW1219.20 g/mol
LogP17.27
Rot. Bonds14

About CID 177090416

CID 177090416 (PubChem CID 177090416) has the molecular formula C72H54BN5OPt-2 and a molecular weight of 1219.20 g/mol.

Molecular Properties

Compound NameCID 177090416
PubChem CID177090416
Molecular FormulaC72H54BN5OPt-2
Molecular Weight1219.20 g/mol
Exact Mass1218.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4nc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)cc(C([2H])([2H])[2H])c4-c4ccccc4)ccc3)c3ccccc32)c1
InChIInChI=1S/C72H54BN5O.Pt/c1-48(2)41-51-44-62(54-39-37-53(38-40-54)52-22-8-5-9-23-52)70(63(45-51)56-26-18-21-49(3)42-56)76-47-75(65-34-16-17-35-66(65)76)58-29-19-30-59(46-58)79-72-69(55-24-10-6-11-25-55)50(4)43-68(74-72)77-67-36-20-32-61-60-31-14-15-33-64(60)78(71(61)67)73(77)57-27-12-7-13-28-57;/h5-35,37-40,42-45,48H,41H2,1-4H3;/q-2;/i3D3,4D3,41D2;
InChIKeyKERIPTYHDYWEFB-UGPDOMHSSA-N
XLogP17.27
TPSA40.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.20
LogP ≤ 517.27
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 177090416?
The IUPAC name of CID 177090416 (CID 177090416) is not available.
What is the SMILES notation for CID 177090416?
The canonical SMILES for CID 177090416 is [2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4nc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)cc(C([2H])([2H])[2H])c4-c4ccccc4)ccc3)c3ccccc32)c1.
What is the InChIKey of CID 177090416?
The InChIKey is KERIPTYHDYWEFB-UGPDOMHSSA-N. The full InChI is InChI=1S/C72H54BN5O.Pt/c1-48(2)41-51-44-62(54-39-37-53(38-40-54)52-22-8-5-9-23-52)70(63(45-51)56-26-18-21-49(3)42-56)76-47-75(65-34-16-17-35-66(65)76)58-29-19-30-59(46-58)79-72-69(55-24-10-6-11-25-55)50(4)43-68(74-72)77-67-36-20-32-61-60-31-14-15-33-64(60)78(71(61)67)73(77)57-27-12-7-13-28-57;/h5-35,37-40,42-45,48H,41H2,1-4H3;/q-2;/i3D3,4D3,41D2;.
What are the key properties of CID 177090416?
CID 177090416 has a molecular weight of 1219.20 g/mol, XLogP of 17.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177090416 is sourced from PubChem (CID 177090416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).