benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene

C267H290N6OS — CID 158800550

IUPACbenzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.Cn1c2ccccc2c2c3ccccc3ccc21.Cn1c2ccccc2c2ccc3ccccc3c21.Cn1c2ccccc2c2ccccc21.N#Cc1ccccc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C25H20.C18H13N.C18H12.C18H14.2C17H13N.C16H12.C15H14.C14H10.C13H11N.C12H8O.C12H8S.C12H10.C10H8.C7H5N.C5H5N.19C2H6/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;19*1-2/h1-20H;1-13H;1-12H;1-14H;2*2-11H,1H3;1-12H;3-10H,1-2H3;1-10H;2-9H,1H3;2*1-8H;1-10H;1-8H;1-5H;1-5H;19*1-2H3
InChIKeyITKUTNNWQJMCOS-UHFFFAOYSA-N
MW3631.36 g/mol
LogP81.78
Rot. Bonds9

About benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene

benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene (PubChem CID 158800550) has the molecular formula C267H290N6OS and a molecular weight of 3631.36 g/mol. Its IUPAC name is benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene.

Molecular Properties

Compound Namebenzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene
PubChem CID158800550
Molecular FormulaC267H290N6OS
Molecular Weight3631.36 g/mol
Exact Mass3628.25
IUPAC Namebenzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.Cn1c2ccccc2c2c3ccccc3ccc21.Cn1c2ccccc2c2ccc3ccccc3c21.Cn1c2ccccc2c2ccccc21.N#Cc1ccccc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C25H20.C18H13N.C18H12.C18H14.2C17H13N.C16H12.C15H14.C14H10.C13H11N.C12H8O.C12H8S.C12H10.C10H8.C7H5N.C5H5N.19C2H6/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;19*1-2/h1-20H;1-13H;1-12H;1-14H;2*2-11H,1H3;1-12H;3-10H,1-2H3;1-10H;2-9H,1H3;2*1-8H;1-10H;1-8H;1-5H;1-5H;19*1-2H3
InChIKeyITKUTNNWQJMCOS-UHFFFAOYSA-N
XLogP81.78
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms275
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003631.36
LogP ≤ 581.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene?
The IUPAC name of benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene (CID 158800550) is benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene.
What is the SMILES notation for benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene?
The canonical SMILES for benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.Cn1c2ccccc2c2c3ccccc3ccc21.Cn1c2ccccc2c2ccc3ccccc3c21.Cn1c2ccccc2c2ccccc21.N#Cc1ccccc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccncc1.
What is the InChIKey of benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene?
The InChIKey is ITKUTNNWQJMCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20.C18H13N.C18H12.C18H14.2C17H13N.C16H12.C15H14.C14H10.C13H11N.C12H8O.C12H8S.C12H10.C10H8.C7H5N.C5H5N.19C2H6/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;19*1-2/h1-20H;1-13H;1-12H;1-14H;2*2-11H,1H3;1-12H;3-10H,1-2H3;1-10H;2-9H,1H3;2*1-8H;1-10H;1-8H;1-5H;1-5H;19*1-2H3.
What are the key properties of benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene?
benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene has a molecular weight of 3631.36 g/mol, XLogP of 81.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene is sourced from PubChem (CID 158800550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).