27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene

C48H18F4N16 — CID 177433054

About 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene

27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene (PubChem CID 177433054) has the molecular formula C48H18F4N16 and a molecular weight of 894.78 g/mol. Its IUPAC name is 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene.

Molecular Properties

• Compound Name: 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene
• PubChem CID: 177433054
• Molecular Formula: C48H18F4N16
• Molecular Weight: 894.78 g/mol
• Exact Mass: 894.18
• IUPAC Name: 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene
• SMILES: Fc1cc2c(cc1F)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1nc5c6cccnc6c6ncccc6c5nc41)-c1nc4c5cccnc5c5ncccc5c4nc1-3)c1cc(F)c(F)cc21
• InChI: InChI=1S/C48H18F4N16/c49-25-13-21-23(15-27(25)51)43-62-41(21)61-42-22-14-26(50)28(52)16-24(22)44(63-42)65-46-38-40(60-36-20-8-4-12-56-32(20)30-18(34(36)58-38)6-2-10-54-30)48(67-46)68-47-39-37(45(64-43)66-47)57-33-17-5-1-9-53-29(17)31-19(35(33)59-39)7-3-11-55-31/h1-16H,(H2,61,62,63,64,65,66,67,68)
• InChIKey: DIBHOYHGNKNMSR-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 212.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.78
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene?

The IUPAC name of 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene (CID 177433054) is 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene.

What is the SMILES notation for 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene?

The canonical SMILES for 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene is Fc1cc2c(cc1F)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1nc5c6cccnc6c6ncccc6c5nc41)-c1nc4c5cccnc5c5ncccc5c4nc1-3)c1cc(F)c(F)cc21.

What is the InChIKey of 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene?

The InChIKey is DIBHOYHGNKNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H18F4N16/c49-25-13-21-23(15-27(25)51)43-62-41(21)61-42-22-14-26(50)28(52)16-24(22)44(63-42)65-46-38-40(60-36-20-8-4-12-56-32(20)30-18(34(36)58-38)6-2-10-54-30)48(67-46)68-47-39-37(45(64-43)66-47)57-33-17-5-1-9-53-29(17)31-19(35(33)59-39)7-3-11-55-31/h1-16H,(H2,61,62,63,64,65,66,67,68).

What are the key properties of 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene?

27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene has a molecular weight of 894.78 g/mol, XLogP of 9.50, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 27,28,36,37-tetrafluoro-2,5,11,14,20,23,32,41,44,50,53,59,61,62,63,64-hexadecazapentadecacyclo[40.18.1.13,22.124,31.133,40.04,21.06,19.07,12.013,18.025,30.034,39.043,60.045,58.046,51.052,57]tetrahexaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27,29,31(63),32,34,36,38,40,42(61),43,45(58),46(51),47,49,52(57),53,55,59-hentriacontaene is sourced from PubChem (CID 177433054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).