CID 164782803

C75H72B2N7OPt-3 — CID 164782803

IUPAC—
SMILES[2H]C([2H])([2H])n1c(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)cc(-c5c(C(C)C)cccc5C(C)C)c4)ccc3c3cc(C(C)(C)C)ccc32)nc2ccccc21.[Pt]
InChIInChI=1S/C75H72B2N7O.Pt/c1-49(2)57-23-20-24-58(50(3)4)71(57)51-41-54(46-56(42-51)85-55-32-33-59-60-43-52(74(5,6)7)31-34-66(60)84(70(59)47-55)73-80-65-27-12-13-28-67(65)81(73)11)82-48-83(69-30-15-14-29-68(69)82)72-61(63-25-21-39-78-37-18-16-35-76-63)44-53(75(8,9)10)45-62(72)64-26-22-40-79-38-19-17-36-77-64;/h12-45,48-50,78-79H,1-11H3;/q-3;/b35-16-,36-17-,37-18-,38-19-,39-21-,40-22-,63-25-,64-26-;/i11D3;
InChIKeyOXCOSYSLIGYBQD-BLIBKDMQSA-N
MW1307.17 g/mol
LogP18.36
Rot. Bonds11

About CID 164782803

CID 164782803 (PubChem CID 164782803) has the molecular formula C75H72B2N7OPt-3 and a molecular weight of 1307.17 g/mol.

Molecular Properties

Compound NameCID 164782803
PubChem CID164782803
Molecular FormulaC75H72B2N7OPt-3
Molecular Weight1307.17 g/mol
Exact Mass1306.58
IUPAC Name—
SMILES[2H]C([2H])([2H])n1c(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)cc(-c5c(C(C)C)cccc5C(C)C)c4)ccc3c3cc(C(C)(C)C)ccc32)nc2ccccc21.[Pt]
InChIInChI=1S/C75H72B2N7O.Pt/c1-49(2)57-23-20-24-58(50(3)4)71(57)51-41-54(46-56(42-51)85-55-32-33-59-60-43-52(74(5,6)7)31-34-66(60)84(70(59)47-55)73-80-65-27-12-13-28-67(65)81(73)11)82-48-83(69-30-15-14-29-68(69)82)72-61(63-25-21-39-78-37-18-16-35-76-63)44-53(75(8,9)10)45-62(72)64-26-22-40-79-38-19-17-36-77-64;/h12-45,48-50,78-79H,1-11H3;/q-3;/b35-16-,36-17-,37-18-,38-19-,39-21-,40-22-,63-25-,64-26-;/i11D3;
InChIKeyOXCOSYSLIGYBQD-BLIBKDMQSA-N
XLogP18.36
TPSA62.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.17
LogP ≤ 518.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164782864
CID 164782864
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5,6,7,8-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]-1H-carbazol-1-ide;platinum
CID 164749873
CID 164782732
CID 164782732
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-6-(2-phenylpropan-2-yl)-1H-carbazol-1-ide;platinum
CID 162449593
2-[3-[3-[2,6-bis(3,5-difluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 172530867
2-[3-[3-[2,6-bis(3,5-difluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 172530240
2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)-1H-carbazol-1-ide;platinum
CID 162447296
5-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]-6H-benzimidazolo[1,2-c]quinazolin-6-ide;platinum
CID 162772023
2-[3-[5-tert-butyl-3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155650875
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-6-deuterio-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
CID 176642296
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172531647
2-[3-[6-tert-butyl-3-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155650943

Frequently Asked Questions

What is the IUPAC name of CID 164782803?
The IUPAC name of CID 164782803 (CID 164782803) is not available.
What is the SMILES notation for CID 164782803?
The canonical SMILES for CID 164782803 is [2H]C([2H])([2H])n1c(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)cc(-c5c(C(C)C)cccc5C(C)C)c4)ccc3c3cc(C(C)(C)C)ccc32)nc2ccccc21.[Pt].
What is the InChIKey of CID 164782803?
The InChIKey is OXCOSYSLIGYBQD-BLIBKDMQSA-N. The full InChI is InChI=1S/C75H72B2N7O.Pt/c1-49(2)57-23-20-24-58(50(3)4)71(57)51-41-54(46-56(42-51)85-55-32-33-59-60-43-52(74(5,6)7)31-34-66(60)84(70(59)47-55)73-80-65-27-12-13-28-67(65)81(73)11)82-48-83(69-30-15-14-29-68(69)82)72-61(63-25-21-39-78-37-18-16-35-76-63)44-53(75(8,9)10)45-62(72)64-26-22-40-79-38-19-17-36-77-64;/h12-45,48-50,78-79H,1-11H3;/q-3;/b35-16-,36-17-,37-18-,38-19-,39-21-,40-22-,63-25-,64-26-;/i11D3;.
What are the key properties of CID 164782803?
CID 164782803 has a molecular weight of 1307.17 g/mol, XLogP of 18.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782803 is sourced from PubChem (CID 164782803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).