CID 171732575

C50H34BN4Pt+ — CID 171732575

IUPAC—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1
InChIInChI=1S/C30H19BN2.C20H15N2.Pt/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31;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;/h1-15,18-21H;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyRPOGGMJQDCAWPI-UHFFFAOYSA-N
MW896.74 g/mol
LogP9.18
Rot. Bonds4

About CID 171732575

CID 171732575 (PubChem CID 171732575) has the molecular formula C50H34BN4Pt+ and a molecular weight of 896.74 g/mol.

Molecular Properties

Compound NameCID 171732575
PubChem CID171732575
Molecular FormulaC50H34BN4Pt+
Molecular Weight896.74 g/mol
Exact Mass896.25
IUPAC Name—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1
InChIInChI=1S/C30H19BN2.C20H15N2.Pt/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31;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;/h1-15,18-21H;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyRPOGGMJQDCAWPI-UHFFFAOYSA-N
XLogP9.18
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.74
LogP ≤ 59.18
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 171732575 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 171732630
CID 171732630
CID 171732590
CID 171732590
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
CID 171732605
CID 171732605
1-(3-tert-butylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;9-phenyl-1H-carbazol-1-ide;platinum(4+)
CID 171732606
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
2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
CID 164729115
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164157
11,16,22,30-tetrakis(4-methylphenyl)-11,16,22,30-tetraza-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 174026103
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107

Frequently Asked Questions

What is the IUPAC name of CID 171732575?
The IUPAC name of CID 171732575 (CID 171732575) is not available.
What is the SMILES notation for CID 171732575?
The canonical SMILES for CID 171732575 is Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1B1c3[c-]cccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1.
What is the InChIKey of CID 171732575?
The InChIKey is RPOGGMJQDCAWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BN2.C20H15N2.Pt/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31;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;/h1-15,18-21H;2-7,9-14H,1H3;/q-2;-1;+4.
What are the key properties of CID 171732575?
CID 171732575 has a molecular weight of 896.74 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732575 is sourced from PubChem (CID 171732575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).