7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

C34H16F12N2 — CID 58012973

IUPAC7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)Cc2nc4c(nc2-3)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-4)cc(C(F)(F)F)c1
InChIInChI=1S/C34H16F12N2/c35-31(36,37)21-7-17(8-22(13-21)32(38,39)40)15-1-3-25-19(5-15)11-27-29(25)47-28-12-20-6-16(2-4-26(20)30(28)48-27)18-9-23(33(41,42)43)14-24(10-18)34(44,45)46/h1-10,13-14H,11-12H2
InChIKeyPQDSHHVRXSBFQH-UHFFFAOYSA-N
MW680.49 g/mol
LogP11.03
Rot. Bonds2

About 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 58012973) has the molecular formula C34H16F12N2 and a molecular weight of 680.49 g/mol. Its IUPAC name is 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
PubChem CID58012973
Molecular FormulaC34H16F12N2
Molecular Weight680.49 g/mol
Exact Mass680.11
IUPAC Name7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)Cc2nc4c(nc2-3)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-4)cc(C(F)(F)F)c1
InChIInChI=1S/C34H16F12N2/c35-31(36,37)21-7-17(8-22(13-21)32(38,39)40)15-1-3-25-19(5-15)11-27-29(25)47-28-12-20-6-16(2-4-26(20)30(28)48-27)18-9-23(33(41,42)43)14-24(10-18)34(44,45)46/h1-10,13-14H,11-12H2
InChIKeyPQDSHHVRXSBFQH-UHFFFAOYSA-N
XLogP11.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.49
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene with MolForge

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Related Compounds

3,8,13-Tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
CID 132550769
13,25-Ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
CID 162416642
2,12-Diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 11032495
2,3,5,6-Tetrakis[4-(trifluoromethyl)phenyl]pyrazine
CID 132966316
2,3,5,6-Tetrakis[3-(trifluoromethyl)phenyl]pyrazine
CID 132966319
8,11-Bis[4-(trifluoromethyl)phenyl]acenaphthyleno[1,2-b]quinoxaline
CID 57894858
2-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-bis(trifluoromethyl)indeno[1,2-b]pyridine
CID 57953143
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine
CID 58012956
10-N,20-N-diisocyano-7-[3-(trifluoromethyl)phenyl]-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine
CID 58012958
[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
CID 58012959
[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
CID 58012960
[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
CID 58012961

Frequently Asked Questions

What is the IUPAC name of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The IUPAC name of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (CID 58012973) is 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is FC(F)(F)c1cc(-c2ccc3c(c2)Cc2nc4c(nc2-3)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-4)cc(C(F)(F)F)c1.
What is the InChIKey of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The InChIKey is PQDSHHVRXSBFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F12N2/c35-31(36,37)21-7-17(8-22(13-21)32(38,39)40)15-1-3-25-19(5-15)11-27-29(25)47-28-12-20-6-16(2-4-26(20)30(28)48-27)18-9-23(33(41,42)43)14-24(10-18)34(44,45)46/h1-10,13-14H,11-12H2.
What are the key properties of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 680.49 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 58012973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).