6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H26F4N2O4 — CID 146355844

IUPAC6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(CC)c1c(F)c(F)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C(CC)CC)C4=O)c(F)c1F
InChIInChI=1S/C30H26F4N2O4/c1-5-13(6-2)19-22(31)24(33)26(25(34)23(19)32)36-29(39)17-11-9-15-20-16(10-12-18(21(17)20)30(36)40)28(38)35(27(15)37)14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyNTRORMWDYAXPPE-UHFFFAOYSA-N
MW554.54 g/mol
LogP6.89
Rot. Bonds7

About 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 146355844) has the molecular formula C30H26F4N2O4 and a molecular weight of 554.54 g/mol. Its IUPAC name is 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID146355844
Molecular FormulaC30H26F4N2O4
Molecular Weight554.54 g/mol
Exact Mass554.18
IUPAC Name6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(CC)c1c(F)c(F)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C(CC)CC)C4=O)c(F)c1F
InChIInChI=1S/C30H26F4N2O4/c1-5-13(6-2)19-22(31)24(33)26(25(34)23(19)32)36-29(39)17-11-9-15-20-16(10-12-18(21(17)20)30(36)40)28(38)35(27(15)37)14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyNTRORMWDYAXPPE-UHFFFAOYSA-N
XLogP6.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 146355844) is 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCC(CC)c1c(F)c(F)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C(CC)CC)C4=O)c(F)c1F.
What is the InChIKey of 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is NTRORMWDYAXPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N2O4/c1-5-13(6-2)19-22(31)24(33)26(25(34)23(19)32)36-29(39)17-11-9-15-20-16(10-12-18(21(17)20)30(36)40)28(38)35(27(15)37)14(7-3)8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 554.54 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 146355844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).