9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione

C92H88F8N4O6 — CID 147363427

IUPAC9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(=O)n4c(nc5c(F)c(F)c(F)c(F)c54)c4cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c(=O)n8c(nc9c(F)c(F)c(F)c(F)c98)c8cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c2c5c34)c6c78)cc1
InChIInChI=1S/C92H88F8N4O6/c1-85(2,3)41-89(13,14)45-21-29-49(30-22-45)107-57-37-53-61-55(83(105)103-79-75(99)71(95)69(93)73(97)77(79)101-81(53)103)40-60(110-52-35-27-48(28-36-52)92(19,20)44-88(10,11)12)66-64-58(108-50-31-23-46(24-32-50)90(15,16)42-86(4,5)6)38-54-62-56(84(106)104-80-76(100)72(96)70(94)74(98)78(80)102-82(54)104)39-59(65(68(62)64)63(57)67(61)66)109-51-33-25-47(26-34-51)91(17,18)43-87(7,8)9/h21-40H,41-44H2,1-20H3
InChIKeyDHRYBCFTMPDANG-UHFFFAOYSA-N
MW1497.72 g/mol
LogP26.38
Rot. Bonds16

About 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione

9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione (PubChem CID 147363427) has the molecular formula C92H88F8N4O6 and a molecular weight of 1497.72 g/mol. Its IUPAC name is 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione.

Molecular Properties

Compound Name9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione
PubChem CID147363427
Molecular FormulaC92H88F8N4O6
Molecular Weight1497.72 g/mol
Exact Mass1496.66
IUPAC Name9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(=O)n4c(nc5c(F)c(F)c(F)c(F)c54)c4cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c(=O)n8c(nc9c(F)c(F)c(F)c(F)c98)c8cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c2c5c34)c6c78)cc1
InChIInChI=1S/C92H88F8N4O6/c1-85(2,3)41-89(13,14)45-21-29-49(30-22-45)107-57-37-53-61-55(83(105)103-79-75(99)71(95)69(93)73(97)77(79)101-81(53)103)40-60(110-52-35-27-48(28-36-52)92(19,20)44-88(10,11)12)66-64-58(108-50-31-23-46(24-32-50)90(15,16)42-86(4,5)6)38-54-62-56(84(106)104-80-76(100)72(96)70(94)74(98)78(80)102-82(54)104)39-59(65(68(62)64)63(57)67(61)66)109-51-33-25-47(26-34-51)91(17,18)43-87(7,8)9/h21-40H,41-44H2,1-20H3
InChIKeyDHRYBCFTMPDANG-UHFFFAOYSA-N
XLogP26.38
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.72
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione?
The IUPAC name of 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione (CID 147363427) is 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione.
What is the SMILES notation for 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione?
The canonical SMILES for 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(=O)n4c(nc5c(F)c(F)c(F)c(F)c54)c4cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c(=O)n8c(nc9c(F)c(F)c(F)c(F)c98)c8cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c2c5c34)c6c78)cc1.
What is the InChIKey of 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione?
The InChIKey is DHRYBCFTMPDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H88F8N4O6/c1-85(2,3)41-89(13,14)45-21-29-49(30-22-45)107-57-37-53-61-55(83(105)103-79-75(99)71(95)69(93)73(97)77(79)101-81(53)103)40-60(110-52-35-27-48(28-36-52)92(19,20)44-88(10,11)12)66-64-58(108-50-31-23-46(24-32-50)90(15,16)42-86(4,5)6)38-54-62-56(84(106)104-80-76(100)72(96)70(94)74(98)78(80)102-82(54)104)39-59(65(68(62)64)63(57)67(61)66)109-51-33-25-47(26-34-51)91(17,18)43-87(7,8)9/h21-40H,41-44H2,1-20H3.
What are the key properties of 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione?
9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione has a molecular weight of 1497.72 g/mol, XLogP of 26.38, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,27,28,29,30-octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione is sourced from PubChem (CID 147363427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).