CID 171732630

C44H29BN3OPt+ — CID 171732630

IUPAC—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)O2
InChIInChI=1S/C24H14BNO.C20H15N2.Pt/c1-2-9-17(10-3-1)26-20-13-6-4-11-18(20)25-19-12-5-7-15-22(19)27-23-16-8-14-21(26)24(23)25;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h1-10,13-16H;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyYPZFOSYDUMTZRR-UHFFFAOYSA-N
MW821.63 g/mol
LogP7.51
Rot. Bonds3

About CID 171732630

CID 171732630 (PubChem CID 171732630) has the molecular formula C44H29BN3OPt+ and a molecular weight of 821.63 g/mol.

Molecular Properties

Compound NameCID 171732630
PubChem CID171732630
Molecular FormulaC44H29BN3OPt+
Molecular Weight821.63 g/mol
Exact Mass821.20
IUPAC Name—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)O2
InChIInChI=1S/C24H14BNO.C20H15N2.Pt/c1-2-9-17(10-3-1)26-20-13-6-4-11-18(20)25-19-12-5-7-15-22(19)27-23-16-8-14-21(26)24(23)25;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h1-10,13-16H;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyYPZFOSYDUMTZRR-UHFFFAOYSA-N
XLogP7.51
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.63
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 171732630 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 171732575
CID 171732575
CID 171732590
CID 171732590
CID 171732605
CID 171732605
10,10-dimethyl-5-phenyl-4H-benzo[b][1,4]benzazasilin-4-ide;1-(4-methylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;platinum(4+)
CID 171732700
CID 171732656
CID 171732656
1-(3-tert-butylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;9-phenyl-1H-carbazol-1-ide;platinum(4+)
CID 171732606
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 164728984
4,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123449236
11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
CID 159822975
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 163862200
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
CID 176643673

Frequently Asked Questions

What is the IUPAC name of CID 171732630?
The IUPAC name of CID 171732630 (CID 171732630) is not available.
What is the SMILES notation for CID 171732630?
The canonical SMILES for CID 171732630 is Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)O2.
What is the InChIKey of CID 171732630?
The InChIKey is YPZFOSYDUMTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BNO.C20H15N2.Pt/c1-2-9-17(10-3-1)26-20-13-6-4-11-18(20)25-19-12-5-7-15-22(19)27-23-16-8-14-21(26)24(23)25;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h1-10,13-16H;2-7,9-14H,1H3;/q-2;-1;+4.
What are the key properties of CID 171732630?
CID 171732630 has a molecular weight of 821.63 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732630 is sourced from PubChem (CID 171732630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).