2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene

C72H40S — CID 134429068

About 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene

2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene (PubChem CID 134429068) has the molecular formula C72H40S and a molecular weight of 937.18 g/mol. Its IUPAC name is 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
• PubChem CID: 134429068
• Molecular Formula: C72H40S
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.29
• IUPAC Name: 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
• SMILES: c1ccc2c(c1)sc1ccc(-c3ccc4c(c3)-c3cc5c6ccccc6c6ccccc6c5cc3-c3cc5c6ccccc6c6ccccc6c5cc3-c3cc5c6ccccc6c6ccccc6c5cc3-4)cc12
• InChI: InChI=1S/C72H40S/c1-7-21-49-43(15-1)44-16-3-9-23-51(44)60-37-66-64(35-58(49)60)55-31-29-41(42-30-32-72-70(34-42)56-27-13-14-28-71(56)73-72)33-57(55)65-36-59-50-22-8-2-17-45(50)46-18-4-10-24-52(46)61(59)38-67(65)69-40-63-54-26-12-6-20-48(54)47-19-5-11-25-53(47)62(63)39-68(66)69/h1-40H/b64-55-,65-57-,68-66-,69-67-
• InChIKey: MSLHJPRQYMGJCV-XXHOTKOMSA-N
• XLogP: 21.08
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene?

The IUPAC name of 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene (CID 134429068) is 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene.

What is the SMILES notation for 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene?

The canonical SMILES for 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene is c1ccc2c(c1)sc1ccc(-c3ccc4c(c3)-c3cc5c6ccccc6c6ccccc6c5cc3-c3cc5c6ccccc6c6ccccc6c5cc3-c3cc5c6ccccc6c6ccccc6c5cc3-4)cc12.

What is the InChIKey of 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene?

The InChIKey is MSLHJPRQYMGJCV-XXHOTKOMSA-N. The full InChI is InChI=1S/C72H40S/c1-7-21-49-43(15-1)44-16-3-9-23-51(44)60-37-66-64(35-58(49)60)55-31-29-41(42-30-32-72-70(34-42)56-27-13-14-28-71(56)73-72)33-57(55)65-36-59-50-22-8-2-17-45(50)46-18-4-10-24-52(46)61(59)38-67(65)69-40-63-54-26-12-6-20-48(54)47-19-5-11-25-53(47)62(63)39-68(66)69/h1-40H/b64-55-,65-57-,68-66-,69-67-.

What are the key properties of 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene?

2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene has a molecular weight of 937.18 g/mol, XLogP of 21.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene is sourced from PubChem (CID 134429068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).