63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne

C74H48 — CID 102299438

About 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne

63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne (PubChem CID 102299438) has the molecular formula C74H48 and a molecular weight of 937.20 g/mol. Its IUPAC name is 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne.

Molecular Properties

• Compound Name: 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
• PubChem CID: 102299438
• Molecular Formula: C74H48
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.38
• IUPAC Name: 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
• SMILES: CCCCc1c2cccc3c#cc#cc4cccc5cc6c(c#cc7cccc8c(CCCC)c9cccc(c#cc%10c%11ccccc%11c(c#cc%11cccc1c%11cc32)c1ccccc%101)c9cc78)cccc6cc45
• InChI: InChI=1S/C74H48/c1-3-5-29-57-63-35-15-23-50-20-8-7-19-49-21-13-27-55-46-70-51(22-14-28-56(70)45-69(49)55)39-40-52-24-16-36-64-58(30-6-4-2)66-38-18-26-54(74(66)48-72(52)64)42-44-68-61-33-11-9-31-59(61)67(60-32-10-12-34-62(60)68)43-41-53-25-17-37-65(57)73(53)47-71(50)63/h9-18,21-28,31-38,45-48H,3-6,29-30H2,1-2H3
• InChIKey: AAPYRFQSDWVPGO-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne?

The IUPAC name of 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne (CID 102299438) is 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne.

What is the SMILES notation for 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne?

The canonical SMILES for 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne is CCCCc1c2cccc3c#cc#cc4cccc5cc6c(c#cc7cccc8c(CCCC)c9cccc(c#cc%10c%11ccccc%11c(c#cc%11cccc1c%11cc32)c1ccccc%101)c9cc78)cccc6cc45.

What is the InChIKey of 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne?

The InChIKey is AAPYRFQSDWVPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48/c1-3-5-29-57-63-35-15-23-50-20-8-7-19-49-21-13-27-55-46-70-51(22-14-28-56(70)45-69(49)55)39-40-52-24-16-36-64-58(30-6-4-2)66-38-18-26-54(74(66)48-72(52)64)42-44-68-61-33-11-9-31-59(61)67(60-32-10-12-34-62(60)68)43-41-53-25-17-37-65(57)73(53)47-71(50)63/h9-18,21-28,31-38,45-48H,3-6,29-30H2,1-2H3.

What are the key properties of 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne?

63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne has a molecular weight of 937.20 g/mol, XLogP of 19.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne is sourced from PubChem (CID 102299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).