CID 176844024

C77H71N4OPt-3 — CID 176844024

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C4(c7ccccc7-c7ccccc74)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H71N4O.Pt/c1-73(2,3)50-36-37-78-69(43-50)81-67-35-23-32-63-70(67)71-64(77(63)61-30-18-16-28-57(61)58-29-17-19-31-62(58)77)45-56(46-68(71)81)82-55-27-22-26-54(44-55)79-47-80(66-34-21-20-33-65(66)79)72-59(48-24-14-13-15-25-48)41-53(76(10,11)12)42-60(72)49-38-51(74(4,5)6)40-52(39-49)75(7,8)9;/h13-31,33-43,45,47,63H,32H2,1-12H3;/q-3;
InChIKeyBUQBHIRTVKIVEO-UHFFFAOYSA-N
MW1263.52 g/mol
LogP20.18
Rot. Bonds7

About CID 176844024

CID 176844024 (PubChem CID 176844024) has the molecular formula C77H71N4OPt-3 and a molecular weight of 1263.52 g/mol.

Molecular Properties

Compound NameCID 176844024
PubChem CID176844024
Molecular FormulaC77H71N4OPt-3
Molecular Weight1263.52 g/mol
Exact Mass1262.53
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C4(c7ccccc7-c7ccccc74)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H71N4O.Pt/c1-73(2,3)50-36-37-78-69(43-50)81-67-35-23-32-63-70(67)71-64(77(63)61-30-18-16-28-57(61)58-29-17-19-31-62(58)77)45-56(46-68(71)81)82-55-27-22-26-54(44-55)79-47-80(66-34-21-20-33-65(66)79)72-59(48-24-14-13-15-25-48)41-53(76(10,11)12)42-60(72)49-38-51(74(4,5)6)40-52(39-49)75(7,8)9;/h13-31,33-43,45,47,63H,32H2,1-12H3;/q-3;
InChIKeyBUQBHIRTVKIVEO-UHFFFAOYSA-N
XLogP20.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.52
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 176844024 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176843872
CID 176843872
CID 176843474
CID 176843474
CID 176843916
CID 176843916
CID 176843545
CID 176843545
CID 176843944
CID 176843944
7-tert-butyl-2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(9-phenylfluoren-9-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 172545698
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
7-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-diphenyl-4-(9-phenylfluoren-9-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172545853
CID 176843620
CID 176843620
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 172545961
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8-phenyl-1H-carbazol-1-ide;platinum
CID 172545583
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177303257

Frequently Asked Questions

What is the IUPAC name of CID 176844024?
The IUPAC name of CID 176844024 (CID 176844024) is not available.
What is the SMILES notation for CID 176844024?
The canonical SMILES for CID 176844024 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C4(c7ccccc7-c7ccccc74)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 176844024?
The InChIKey is BUQBHIRTVKIVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H71N4O.Pt/c1-73(2,3)50-36-37-78-69(43-50)81-67-35-23-32-63-70(67)71-64(77(63)61-30-18-16-28-57(61)58-29-17-19-31-62(58)77)45-56(46-68(71)81)82-55-27-22-26-54(44-55)79-47-80(66-34-21-20-33-65(66)79)72-59(48-24-14-13-15-25-48)41-53(76(10,11)12)42-60(72)49-38-51(74(4,5)6)40-52(39-49)75(7,8)9;/h13-31,33-43,45,47,63H,32H2,1-12H3;/q-3;.
What are the key properties of CID 176844024?
CID 176844024 has a molecular weight of 1263.52 g/mol, XLogP of 20.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844024 is sourced from PubChem (CID 176844024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).