13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone

C54H40F12N4O4 — CID 89411485

IUPAC13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c3[nH]c4cc(C(F)(F)F)cc(C(F)(F)F)c4c3c3c4c(c5[nH]c6cc(C(F)(F)F)cc(C(F)(F)F)c6c5c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C54H40F12N4O4/c1-19(2)25-11-9-12-26(20(3)4)45(25)69-47(71)39-35-36-40(38-34-30(54(64,65)66)16-24(52(58,59)60)18-32(34)67-43(38)41(35)49(69)73)48(72)70(46-27(21(5)6)13-10-14-28(46)22(7)8)50(74)42(36)44-37(39)33-29(53(61,62)63)15-23(51(55,56)57)17-31(33)68-44/h9-22,67-68H,1-8H3
InChIKeyRBHFSQYVMLDQSI-UHFFFAOYSA-N
MW1036.91 g/mol
LogP16.28
Rot. Bonds6

About 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone

13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone (PubChem CID 89411485) has the molecular formula C54H40F12N4O4 and a molecular weight of 1036.91 g/mol. Its IUPAC name is 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone.

Molecular Properties

Compound Name13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone
PubChem CID89411485
Molecular FormulaC54H40F12N4O4
Molecular Weight1036.91 g/mol
Exact Mass1036.29
IUPAC Name13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c3[nH]c4cc(C(F)(F)F)cc(C(F)(F)F)c4c3c3c4c(c5[nH]c6cc(C(F)(F)F)cc(C(F)(F)F)c6c5c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C54H40F12N4O4/c1-19(2)25-11-9-12-26(20(3)4)45(25)69-47(71)39-35-36-40(38-34-30(54(64,65)66)16-24(52(58,59)60)18-32(34)67-43(38)41(35)49(69)73)48(72)70(46-27(21(5)6)13-10-14-28(46)22(7)8)50(74)42(36)44-37(39)33-29(53(61,62)63)15-23(51(55,56)57)17-31(33)68-44/h9-22,67-68H,1-8H3
InChIKeyRBHFSQYVMLDQSI-UHFFFAOYSA-N
XLogP16.28
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.91
LogP ≤ 516.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone?
The IUPAC name of 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone (CID 89411485) is 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone.
What is the SMILES notation for 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone?
The canonical SMILES for 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c3[nH]c4cc(C(F)(F)F)cc(C(F)(F)F)c4c3c3c4c(c5[nH]c6cc(C(F)(F)F)cc(C(F)(F)F)c6c5c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.
What is the InChIKey of 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone?
The InChIKey is RBHFSQYVMLDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F12N4O4/c1-19(2)25-11-9-12-26(20(3)4)45(25)69-47(71)39-35-36-40(38-34-30(54(64,65)66)16-24(52(58,59)60)18-32(34)67-43(38)41(35)49(69)73)48(72)70(46-27(21(5)6)13-10-14-28(46)22(7)8)50(74)42(36)44-37(39)33-29(53(61,62)63)15-23(51(55,56)57)17-31(33)68-44/h9-22,67-68H,1-8H3.
What are the key properties of 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone?
13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone has a molecular weight of 1036.91 g/mol, XLogP of 16.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-bis[2,6-di(propan-2-yl)phenyl]-4,6,18,20-tetrakis(trifluoromethyl)-9,13,23,27-tetrazaoctacyclo[13.13.2.02,10.03,8.011,30.016,24.017,22.025,29]triaconta-1,3,5,7,10,15,17,19,21,24,29-undecaene-12,14,26,28-tetrone is sourced from PubChem (CID 89411485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).