6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene

C46H22F6N10O4 — CID 58084916

About 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene

6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene (PubChem CID 58084916) has the molecular formula C46H22F6N10O4 and a molecular weight of 892.74 g/mol. Its IUPAC name is 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene
• PubChem CID: 58084916
• Molecular Formula: C46H22F6N10O4
• Molecular Weight: 892.74 g/mol
• Exact Mass: 892.17
• IUPAC Name: 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene
• SMILES: FC(F)(F)c1cc(C(F)(F)F)c2nc3c(nc2c1)c1nc2nc(Oc4ccccc4)c(Oc4ccccc4)nc2nc1c1nc2nc(Oc4ccccc4)c(Oc4ccccc4)nc2nc13
• InChI: InChI=1S/C46H22F6N10O4/c47-45(48,49)23-21-28(46(50,51)52)30-29(22-23)53-31-32(54-30)34-36(58-40-38(56-34)60-42(64-25-15-7-2-8-16-25)44(62-40)66-27-19-11-4-12-20-27)35-33(31)55-37-39(57-35)61-43(65-26-17-9-3-10-18-26)41(59-37)63-24-13-5-1-6-14-24/h1-22H
• InChIKey: SQZGHTJBMBGURY-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 165.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.74
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?

The IUPAC name of 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene (CID 58084916) is 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene.

What is the SMILES notation for 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?

The canonical SMILES for 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene is FC(F)(F)c1cc(C(F)(F)F)c2nc3c(nc2c1)c1nc2nc(Oc4ccccc4)c(Oc4ccccc4)nc2nc1c1nc2nc(Oc4ccccc4)c(Oc4ccccc4)nc2nc13.

What is the InChIKey of 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?

The InChIKey is SQZGHTJBMBGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F6N10O4/c47-45(48,49)23-21-28(46(50,51)52)30-29(22-23)53-31-32(54-30)34-36(58-40-38(56-34)60-42(64-25-15-7-2-8-16-25)44(62-40)66-27-19-11-4-12-20-27)35-33(31)55-37-39(57-35)61-43(65-26-17-9-3-10-18-26)41(59-37)63-24-13-5-1-6-14-24/h1-22H.

What are the key properties of 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?

6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene has a molecular weight of 892.74 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,16,17-tetraphenoxy-25,27-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene is sourced from PubChem (CID 58084916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).