CID 171595982

C76H67N5OPt-2 — CID 171595982

IUPAC—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc4c5cccc6c7ccccc7n(c4cc2n3-c2cc(C(C)(C)C)ccn2)c65)[c-]c(-n2c(=[Pt])n(-c3c(-c4ccccc4)cccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C76H67N5O.Pt/c1-73(2,3)49-34-35-77-70(41-49)80-67-43-54(32-33-59(67)62-44-63-61-28-21-27-60-58-24-16-17-29-64(58)81(72(60)61)69(63)45-68(62)80)82-55-40-52(76(10,11)12)39-53(42-55)78-46-79(66-31-19-18-30-65(66)78)71-56(47-22-14-13-15-23-47)25-20-26-57(71)48-36-50(74(4,5)6)38-51(37-48)75(7,8)9;/h13-41,44-45H,1-12H3;/q-2;
InChIKeyDUAWTQBARBMBIH-UHFFFAOYSA-N
MW1261.48 g/mol
LogP20.06
Rot. Bonds7

About CID 171595982

CID 171595982 (PubChem CID 171595982) has the molecular formula C76H67N5OPt-2 and a molecular weight of 1261.48 g/mol.

Molecular Properties

Compound NameCID 171595982
PubChem CID171595982
Molecular FormulaC76H67N5OPt-2
Molecular Weight1261.48 g/mol
Exact Mass1260.50
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc4c5cccc6c7ccccc7n(c4cc2n3-c2cc(C(C)(C)C)ccn2)c65)[c-]c(-n2c(=[Pt])n(-c3c(-c4ccccc4)cccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C76H67N5O.Pt/c1-73(2,3)49-34-35-77-70(41-49)80-67-43-54(32-33-59(67)62-44-63-61-28-21-27-60-58-24-16-17-29-64(58)81(72(60)61)69(63)45-68(62)80)82-55-40-52(76(10,11)12)39-53(42-55)78-46-79(66-31-19-18-30-65(66)78)71-56(47-22-14-13-15-23-47)25-20-26-57(71)48-36-50(74(4,5)6)38-51(37-48)75(7,8)9;/h13-41,44-45H,1-12H3;/q-2;
InChIKeyDUAWTQBARBMBIH-UHFFFAOYSA-N
XLogP20.06
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.48
LogP ≤ 520.06
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 171595889
CID 171595889
[1-[3-tert-butyl-5-[[1-(4-tert-butyl-2-pyridinyl)-4-methyl-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]benzene-6-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
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CID 171596058
[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-di(dibenzofuran-2-yl)phenyl]benzimidazol-2-ylidene]platinum
CID 164804250
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CID 171576360
CID 171576301
CID 171576301
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
2-[3-[3-[2,6-bis(3,5-difluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 172530507

Frequently Asked Questions

What is the IUPAC name of CID 171595982?
The IUPAC name of CID 171595982 (CID 171595982) is not available.
What is the SMILES notation for CID 171595982?
The canonical SMILES for CID 171595982 is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc4c5cccc6c7ccccc7n(c4cc2n3-c2cc(C(C)(C)C)ccn2)c65)[c-]c(-n2c(=[Pt])n(-c3c(-c4ccccc4)cccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1.
What is the InChIKey of CID 171595982?
The InChIKey is DUAWTQBARBMBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H67N5O.Pt/c1-73(2,3)49-34-35-77-70(41-49)80-67-43-54(32-33-59(67)62-44-63-61-28-21-27-60-58-24-16-17-29-64(58)81(72(60)61)69(63)45-68(62)80)82-55-40-52(76(10,11)12)39-53(42-55)78-46-79(66-31-19-18-30-65(66)78)71-56(47-22-14-13-15-23-47)25-20-26-57(71)48-36-50(74(4,5)6)38-51(37-48)75(7,8)9;/h13-41,44-45H,1-12H3;/q-2;.
What are the key properties of CID 171595982?
CID 171595982 has a molecular weight of 1261.48 g/mol, XLogP of 20.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171595982 is sourced from PubChem (CID 171595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).