5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

C30H16F6N2O4 — CID 87063251

IUPAC5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESO=c1c2ccc(c(=O)n1Cc1ccc(C(F)(F)F)cc1)c1c3ccc(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c3=O)c21
InChIInChI=1S/C30H16F6N2O4/c31-29(32,33)17-5-1-15(2-6-17)13-37-25(39)19-9-10-20(26(37)40)24-22-12-11-21(23(19)24)27(41)38(28(22)42)14-16-3-7-18(8-4-16)30(34,35)36/h1-12H,13-14H2
InChIKeyYPKCBCTUYPBKFM-UHFFFAOYSA-N
MW582.46 g/mol
LogP5.20
Rot. Bonds4

About 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (PubChem CID 87063251) has the molecular formula C30H16F6N2O4 and a molecular weight of 582.46 g/mol. Its IUPAC name is 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.

Molecular Properties

Compound Name5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
PubChem CID87063251
Molecular FormulaC30H16F6N2O4
Molecular Weight582.46 g/mol
Exact Mass582.10
IUPAC Name5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESO=c1c2ccc(c(=O)n1Cc1ccc(C(F)(F)F)cc1)c1c3ccc(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c3=O)c21
InChIInChI=1S/C30H16F6N2O4/c31-29(32,33)17-5-1-15(2-6-17)13-37-25(39)19-9-10-20(26(37)40)24-22-12-11-21(23(19)24)27(41)38(28(22)42)14-16-3-7-18(8-4-16)30(34,35)36/h1-12H,13-14H2
InChIKeyYPKCBCTUYPBKFM-UHFFFAOYSA-N
XLogP5.20
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The IUPAC name of 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (CID 87063251) is 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.
What is the SMILES notation for 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The canonical SMILES for 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is O=c1c2ccc(c(=O)n1Cc1ccc(C(F)(F)F)cc1)c1c3ccc(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c3=O)c21.
What is the InChIKey of 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The InChIKey is YPKCBCTUYPBKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6N2O4/c31-29(32,33)17-5-1-15(2-6-17)13-37-25(39)19-9-10-20(26(37)40)24-22-12-11-21(23(19)24)27(41)38(28(22)42)14-16-3-7-18(8-4-16)30(34,35)36/h1-12H,13-14H2.
What are the key properties of 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone has a molecular weight of 582.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is sourced from PubChem (CID 87063251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).