CID 176843824

C77H71N4OPtS-3 — CID 176843824

IUPAC—
SMILES[CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5Sc5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H71N4OS.Pt/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9;/h14-44,46,79H,13H2,1-12H3;/q-3;
InChIKeyZDBFXVYVELIOHB-UHFFFAOYSA-N
MW1295.59 g/mol
LogP20.93
Rot. Bonds9

About CID 176843824

CID 176843824 (PubChem CID 176843824) has the molecular formula C77H71N4OPtS-3 and a molecular weight of 1295.59 g/mol.

Molecular Properties

Compound NameCID 176843824
PubChem CID176843824
Molecular FormulaC77H71N4OPtS-3
Molecular Weight1295.59 g/mol
Exact Mass1294.50
IUPAC Name—
SMILES[CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5Sc5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H71N4OS.Pt/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9;/h14-44,46,79H,13H2,1-12H3;/q-3;
InChIKeyZDBFXVYVELIOHB-UHFFFAOYSA-N
XLogP20.93
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.59
LogP ≤ 520.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 176843824 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 176843478
CID 176843478
CID 176843749
CID 176843749
CID 176843712
CID 176843712
CID 176843757
CID 176843757
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
CID 176843825
CID 176843545
CID 176843545
CID 176843474
CID 176843474
CID 176843916
CID 176843916
1-N-[3-[[6-(4-tert-butyl-2-pyridinyl)-14,14-diphenyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)-2-N-methylbenzene-1,2-diamine
CID 176843949
CID 176843944
CID 176843944
4-tert-butyl-2-N-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-N-(3,5-ditert-butylphenyl)-2-N-methanidylbenzene-1,2-diamine;platinum
CID 169056487
CID 176844024
CID 176844024

Frequently Asked Questions

What is the IUPAC name of CID 176843824?
The IUPAC name of CID 176843824 (CID 176843824) is not available.
What is the SMILES notation for CID 176843824?
The canonical SMILES for CID 176843824 is [CH2-]N(c1ccccc1Nc1[c-]c(Oc2[c-]c3c4c(c2)C2(c5ccccc5Sc5ccccc52)c2cccc(c24)n3-c2cc(C(C)(C)C)ccn2)ccc1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 176843824?
The InChIKey is ZDBFXVYVELIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H71N4OS.Pt/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9;/h14-44,46,79H,13H2,1-12H3;/q-3;.
What are the key properties of CID 176843824?
CID 176843824 has a molecular weight of 1295.59 g/mol, XLogP of 20.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843824 is sourced from PubChem (CID 176843824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).