CID 176782986

C80H61N10OPt-3 — CID 176782986

IUPAC—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc(C(C)(C)C)cc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C80H61N10O.Pt/c1-79(2,3)56-44-45-81-71(48-56)90-67-39-22-21-38-63(67)61-36-19-20-37-62(61)64-43-42-60(50-70(64)90)91-59-35-25-34-58(49-59)88-51-89(69-41-24-23-40-68(69)88)72-65(77-84-73(52-26-11-7-12-27-52)82-74(85-77)53-28-13-8-14-29-53)46-57(80(4,5)6)47-66(72)78-86-75(54-30-15-9-16-31-54)83-76(87-78)55-32-17-10-18-33-55;/h7-48,51H,1-6H3;/q-3;
InChIKeyQCKCLPLLJJHJIB-UHFFFAOYSA-N
MW1373.51 g/mol
LogP19.97
Rot. Bonds11

About CID 176782986

CID 176782986 (PubChem CID 176782986) has the molecular formula C80H61N10OPt-3 and a molecular weight of 1373.51 g/mol.

Molecular Properties

Compound NameCID 176782986
PubChem CID176782986
Molecular FormulaC80H61N10OPt-3
Molecular Weight1373.51 g/mol
Exact Mass1372.47
IUPAC Name—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc(C(C)(C)C)cc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C80H61N10O.Pt/c1-79(2,3)56-44-45-81-71(48-56)90-67-39-22-21-38-63(67)61-36-19-20-37-62(61)64-43-42-60(50-70(64)90)91-59-35-25-34-58(49-59)88-51-89(69-41-24-23-40-68(69)88)72-65(77-84-73(52-26-11-7-12-27-52)82-74(85-77)53-28-13-8-14-29-53)46-57(80(4,5)6)47-66(72)78-86-75(54-30-15-9-16-31-54)83-76(87-78)55-32-17-10-18-33-55;/h7-48,51H,1-6H3;/q-3;
InChIKeyQCKCLPLLJJHJIB-UHFFFAOYSA-N
XLogP19.97
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.51
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 176783514
CID 176783514
CID 176783451
CID 176783451
CID 176783679
CID 176783679
CID 176781934
CID 176781934
2-[3-[1-[4-tert-butyl-2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-id-3-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176783068
CID 176783257
CID 176783257
CID 168796850
CID 168796850
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-phenyl-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-8-(trifluoromethyl)-1H-phenotellurazin-1-ide;platinum
CID 168840824
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671
CID 171576301
CID 171576301
CID 171576360
CID 171576360

Frequently Asked Questions

What is the IUPAC name of CID 176782986?
The IUPAC name of CID 176782986 (CID 176782986) is not available.
What is the SMILES notation for CID 176782986?
The canonical SMILES for CID 176782986 is CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc(C(C)(C)C)cc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt].
What is the InChIKey of CID 176782986?
The InChIKey is QCKCLPLLJJHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H61N10O.Pt/c1-79(2,3)56-44-45-81-71(48-56)90-67-39-22-21-38-63(67)61-36-19-20-37-62(61)64-43-42-60(50-70(64)90)91-59-35-25-34-58(49-59)88-51-89(69-41-24-23-40-68(69)88)72-65(77-84-73(52-26-11-7-12-27-52)82-74(85-77)53-28-13-8-14-29-53)46-57(80(4,5)6)47-66(72)78-86-75(54-30-15-9-16-31-54)83-76(87-78)55-32-17-10-18-33-55;/h7-48,51H,1-6H3;/q-3;.
What are the key properties of CID 176782986?
CID 176782986 has a molecular weight of 1373.51 g/mol, XLogP of 19.97, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176782986 is sourced from PubChem (CID 176782986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).