CID 176781934

C45H39N4OPt-3 — CID 176781934

IUPAC—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C6CCCC6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C45H39N4O.Pt/c1-45(2,3)31-25-26-46-44(27-31)49-40-20-9-8-19-38(40)36-17-6-7-18-37(36)39-24-23-35(29-43(39)49)50-34-16-12-15-33(28-34)48-30-47(32-13-4-5-14-32)41-21-10-11-22-42(41)48;/h6-12,15-27,30,32H,4-5,13-14H2,1-3H3;/q-3;
InChIKeyASYWKTWBRLDCRO-UHFFFAOYSA-N
MW846.91 g/mol
LogP11.91
Rot. Bonds5

About CID 176781934

CID 176781934 (PubChem CID 176781934) has the molecular formula C45H39N4OPt-3 and a molecular weight of 846.91 g/mol.

Molecular Properties

Compound NameCID 176781934
PubChem CID176781934
Molecular FormulaC45H39N4OPt-3
Molecular Weight846.91 g/mol
Exact Mass846.28
IUPAC Name—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C6CCCC6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C45H39N4O.Pt/c1-45(2,3)31-25-26-46-44(27-31)49-40-20-9-8-19-38(40)36-17-6-7-18-37(36)39-24-23-35(29-43(39)49)50-34-16-12-15-33(28-34)48-30-47(32-13-4-5-14-32)41-21-10-11-22-42(41)48;/h6-12,15-27,30,32H,4-5,13-14H2,1-3H3;/q-3;
InChIKeyASYWKTWBRLDCRO-UHFFFAOYSA-N
XLogP11.91
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.91
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 176781934 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 176783257
CID 176783257
CID 176783679
CID 176783679
CID 176783451
CID 176783451
CID 176783514
CID 176783514
CID 176782986
CID 176782986
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dicyclohexylcyclohexyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 167345866
CID 168796850
CID 168796850
5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum
CID 176783633
14-[3-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-5-tert-butyl-2-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-id-3-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;platinum
CID 176782893
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-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740

Frequently Asked Questions

What is the IUPAC name of CID 176781934?
The IUPAC name of CID 176781934 (CID 176781934) is not available.
What is the SMILES notation for CID 176781934?
The canonical SMILES for CID 176781934 is CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C6CCCC6)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt].
What is the InChIKey of CID 176781934?
The InChIKey is ASYWKTWBRLDCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N4O.Pt/c1-45(2,3)31-25-26-46-44(27-31)49-40-20-9-8-19-38(40)36-17-6-7-18-37(36)39-24-23-35(29-43(39)49)50-34-16-12-15-33(28-34)48-30-47(32-13-4-5-14-32)41-21-10-11-22-42(41)48;/h6-12,15-27,30,32H,4-5,13-14H2,1-3H3;/q-3;.
What are the key properties of CID 176781934?
CID 176781934 has a molecular weight of 846.91 g/mol, XLogP of 11.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176781934 is sourced from PubChem (CID 176781934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).