5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene

C54H34N2S — CID 134428349

IUPAC5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
SMILESc1ccc(-n2c3ccccc3n(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c5ccccc5c4cc32)cc1
InChIInChI=1S/C54H34N2S/c1-3-16-36(17-4-1)55-49-27-12-13-28-50(49)56(37-18-5-2-6-19-37)52-34-48-43-31-30-35(38-25-15-26-45-44-24-11-14-29-53(44)57-54(38)45)32-46(43)41-22-9-7-20-39(41)40-21-8-10-23-42(40)47(48)33-51(52)55/h1-34H/b40-39-,46-41-,47-42-,48-43-
InChIKeyZCQWJGZWOJEOOF-GNCYPXSZSA-N
MW742.95 g/mol
LogP15.35
Rot. Bonds3

About 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene

5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene (PubChem CID 134428349) has the molecular formula C54H34N2S and a molecular weight of 742.95 g/mol. Its IUPAC name is 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene.

Molecular Properties

Compound Name5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
PubChem CID134428349
Molecular FormulaC54H34N2S
Molecular Weight742.95 g/mol
Exact Mass742.24
IUPAC Name5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
SMILESc1ccc(-n2c3ccccc3n(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c5ccccc5c4cc32)cc1
InChIInChI=1S/C54H34N2S/c1-3-16-36(17-4-1)55-49-27-12-13-28-50(49)56(37-18-5-2-6-19-37)52-34-48-43-31-30-35(38-25-15-26-45-44-24-11-14-29-53(44)57-54(38)45)32-46(43)41-22-9-7-20-39(41)40-21-8-10-23-42(40)47(48)33-51(52)55/h1-34H/b40-39-,46-41-,47-42-,48-43-
InChIKeyZCQWJGZWOJEOOF-GNCYPXSZSA-N
XLogP15.35
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene with MolForge

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Related Compounds

5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27),24-tridecaene
CID 134428261
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
5-(4-dibenzothiophen-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;9-phenyl-3-triphenylen-2-ylcarbazole;9-(3-triphenylen-2-ylphenyl)carbazole
CID 160956728
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
3-dibenzothiophen-4-yl-9H-carbazole;3-dibenzothiophen-4-yl-9-phenylcarbazole
CID 162055405
3-dibenzothiophen-2-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-3-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-4-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 158760951
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene?
The IUPAC name of 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene (CID 134428349) is 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene.
What is the SMILES notation for 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene?
The canonical SMILES for 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene is c1ccc(-n2c3ccccc3n(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c5ccccc5c4cc32)cc1.
What is the InChIKey of 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene?
The InChIKey is ZCQWJGZWOJEOOF-GNCYPXSZSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-16-36(17-4-1)55-49-27-12-13-28-50(49)56(37-18-5-2-6-19-37)52-34-48-43-31-30-35(38-25-15-26-45-44-24-11-14-29-53(44)57-54(38)45)32-46(43)41-22-9-7-20-39(41)40-21-8-10-23-42(40)47(48)33-51(52)55/h1-34H/b40-39-,46-41-,47-42-,48-43-.
What are the key properties of 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene?
5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene has a molecular weight of 742.95 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene is sourced from PubChem (CID 134428349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).