CID 159669751

C72H47BN3S2Si — CID 159669751

IUPAC—
SMILES[B].c1ccc([Si](c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12
InChIInChI=1S/C54H36N2SSi.C18H11NS.B/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-48-23-11-7-19-43(48)44-20-8-12-24-49(44)55)42-33-29-38(30-34-42)56-50-25-13-9-22-47(50)53-51(56)36-35-46-45-21-10-14-26-52(45)57-54(46)53;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17;/h1-36H;1-10,19H;
InChIKeyDXMHZTUPGJTYKD-UHFFFAOYSA-N
MW1057.22 g/mol
LogP16.93
Rot. Bonds6

About CID 159669751

CID 159669751 (PubChem CID 159669751) has the molecular formula C72H47BN3S2Si and a molecular weight of 1057.22 g/mol.

Molecular Properties

Compound NameCID 159669751
PubChem CID159669751
Molecular FormulaC72H47BN3S2Si
Molecular Weight1057.22 g/mol
Exact Mass1056.31
IUPAC Name—
SMILES[B].c1ccc([Si](c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12
InChIInChI=1S/C54H36N2SSi.C18H11NS.B/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-48-23-11-7-19-43(48)44-20-8-12-24-49(44)55)42-33-29-38(30-34-42)56-50-25-13-9-22-47(50)53-51(56)36-35-46-45-21-10-14-26-52(45)57-54(46)53;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17;/h1-36H;1-10,19H;
InChIKeyDXMHZTUPGJTYKD-UHFFFAOYSA-N
XLogP16.93
TPSA25.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.22
LogP ≤ 516.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze CID 159669751 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

5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118509099
[3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 166588331
5-(4-ethylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 118689653
[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]boronic acid
CID 71235174
bis(4-carbazol-9-ylphenyl)-diphenylsilane
CID 139043550
3-dibenzothiophen-4-yl-9H-carbazole;3-dibenzothiophen-4-yl-9-phenylcarbazole
CID 162055405
[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane
CID 154007181
(3-bromophenyl)-dibenzothiophen-4-yl-diphenylsilane;3-(9H-carbazol-3-yl)-9-phenylcarbazole;dibenzothiophen-4-yl-diphenyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane
CID 158752201
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
dibenzothiophen-2-yl-diphenyl-[9-(9-phenylcarbazol-3-yl)carbazol-2-yl]silane
CID 170779721

Frequently Asked Questions

What is the IUPAC name of CID 159669751?
The IUPAC name of CID 159669751 (CID 159669751) is not available.
What is the SMILES notation for CID 159669751?
The canonical SMILES for CID 159669751 is [B].c1ccc([Si](c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12.
What is the InChIKey of CID 159669751?
The InChIKey is DXMHZTUPGJTYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2SSi.C18H11NS.B/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-48-23-11-7-19-43(48)44-20-8-12-24-49(44)55)42-33-29-38(30-34-42)56-50-25-13-9-22-47(50)53-51(56)36-35-46-45-21-10-14-26-52(45)57-54(46)53;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17;/h1-36H;1-10,19H;.
What are the key properties of CID 159669751?
CID 159669751 has a molecular weight of 1057.22 g/mol, XLogP of 16.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159669751 is sourced from PubChem (CID 159669751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).