nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene

C84H48 — CID 162412244

About nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene

nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene (PubChem CID 162412244) has the molecular formula C84H48 and a molecular weight of 1057.31 g/mol. Its IUPAC name is nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene.

Molecular Properties

• Compound Name: nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
• PubChem CID: 162412244
• Molecular Formula: C84H48
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.38
• IUPAC Name: nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
• SMILES: c1ccc2c(c1)c1ccccc1c1c3ccccc3c3c(c4ccccc4c21)c1c2ccccc2c2c4ccccc4c4ccccc4c2c2ccccc2c1c1c2ccccc2c2c4ccccc4c4ccccc4c2c2ccccc2c31
• InChI: InChI=1S/C84H48/c1-7-31-55-49(25-1)50-26-2-8-32-56(50)74-62-38-14-20-44-68(62)80-79(67-43-19-13-37-61(67)73(55)74)81-69-45-21-15-39-63(69)75-57-33-9-3-27-51(57)52-28-5-11-35-59(52)77(75)65-41-17-23-47-71(65)83(81)84-72-48-24-18-42-66(72)78-60-36-12-6-30-54(60)53-29-4-10-34-58(53)76(78)64-40-16-22-46-70(64)82(80)84/h1-48H/b73-61-,74-62-,75-63-,76-64-,77-65-,78-66-,79-67+,80-68+,81-69-,82-70-,83-71+,84-72+
• InChIKey: NSXZYXXNWZLPMT-XGZFVHEESA-N
• XLogP: 24.13
• TPSA: 0.00 Ų
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.31
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene?

The IUPAC name of nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene (CID 162412244) is nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene.

What is the SMILES notation for nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene?

The canonical SMILES for nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene is c1ccc2c(c1)c1ccccc1c1c3ccccc3c3c(c4ccccc4c21)c1c2ccccc2c2c4ccccc4c4ccccc4c2c2ccccc2c1c1c2ccccc2c2c4ccccc4c4ccccc4c2c2ccccc2c31.

What is the InChIKey of nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene?

The InChIKey is NSXZYXXNWZLPMT-XGZFVHEESA-N. The full InChI is InChI=1S/C84H48/c1-7-31-55-49(25-1)50-26-2-8-32-56(50)74-62-38-14-20-44-68(62)80-79(67-43-19-13-37-61(67)73(55)74)81-69-45-21-15-39-63(69)75-57-33-9-3-27-51(57)52-28-5-11-35-59(52)77(75)65-41-17-23-47-71(65)83(81)84-72-48-24-18-42-66(72)78-60-36-12-6-30-54(60)53-29-4-10-34-58(53)76(78)64-40-16-22-46-70(64)82(80)84/h1-48H/b73-61-,74-62-,75-63-,76-64-,77-65-,78-66-,79-67+,80-68+,81-69-,82-70-,83-71+,84-72+.

What are the key properties of nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene?

nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene has a molecular weight of 1057.31 g/mol, XLogP of 24.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene is sourced from PubChem (CID 162412244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).