1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole

C49H32N2S — CID 134571968

IUPAC1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
SMILESc1ccc(-c2nc3cc(-c4ccc5c(c4)-c4ccccc4Sc4ccccc4-c4ccccc4-c4ccccc4-5)ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C49H32N2S/c1-3-15-33(16-4-1)49-50-45-32-35(28-30-46(45)51(49)36-17-5-2-6-18-36)34-27-29-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)52-48-26-14-12-24-43(48)44(41)31-34/h1-32H
InChIKeyOXTHORKUGZKUAJ-UHFFFAOYSA-N
MW680.88 g/mol
LogP13.49
Rot. Bonds3

About 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole

1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole (PubChem CID 134571968) has the molecular formula C49H32N2S and a molecular weight of 680.88 g/mol. Its IUPAC name is 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole.

Molecular Properties

Compound Name1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
PubChem CID134571968
Molecular FormulaC49H32N2S
Molecular Weight680.88 g/mol
Exact Mass680.23
IUPAC Name1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
SMILESc1ccc(-c2nc3cc(-c4ccc5c(c4)-c4ccccc4Sc4ccccc4-c4ccccc4-c4ccccc4-5)ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C49H32N2S/c1-3-15-33(16-4-1)49-50-45-32-35(28-30-46(45)51(49)36-17-5-2-6-18-36)34-27-29-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)52-48-26-14-12-24-43(48)44(41)31-34/h1-32H
InChIKeyOXTHORKUGZKUAJ-UHFFFAOYSA-N
XLogP13.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole with MolForge

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Related Compounds

5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole
CID 138495896
5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
CID 130269142
5-(3-bromophenyl)-1,2-diphenylbenzimidazole
CID 122424996
1-phenyl-2-(3-phenylphenyl)-5-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
CID 59010697
2,3-diphenyl-6-tetraphenylen-2-ylquinazolin-4-one
CID 121247322
5-methyl-1,2-diphenylbenzimidazole
CID 45104351
5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 58953757
5-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-5-(1,2-diphenylbenzimidazol-5-yl)phenyl]-1,2-diphenylbenzimidazole
CID 164783517
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282
5-(12-naphthalen-2-ylchrysen-6-yl)-1,2-diphenylbenzimidazole
CID 143743337
2-[2,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 141061579

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole?
The IUPAC name of 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole (CID 134571968) is 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole.
What is the SMILES notation for 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole?
The canonical SMILES for 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole is c1ccc(-c2nc3cc(-c4ccc5c(c4)-c4ccccc4Sc4ccccc4-c4ccccc4-c4ccccc4-5)ccc3n2-c2ccccc2)cc1.
What is the InChIKey of 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole?
The InChIKey is OXTHORKUGZKUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S/c1-3-15-33(16-4-1)49-50-45-32-35(28-30-46(45)51(49)36-17-5-2-6-18-36)34-27-29-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)52-48-26-14-12-24-43(48)44(41)31-34/h1-32H.
What are the key properties of 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole?
1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole has a molecular weight of 680.88 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole is sourced from PubChem (CID 134571968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).