5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene

C52H34F6N6 — CID 58462232

IUPAC5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccccc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccccc2)cc1
InChIInChI=1S/C52H34F6N6/c1-31-13-17-35(18-14-31)45-46(36-19-15-32(2)16-20-36)62-50-49(61-45)63(39-9-5-3-6-10-39)47-48(64(50)40-11-7-4-8-12-40)60-44-30-42(34-23-27-38(28-24-34)52(56,57)58)41(29-43(44)59-47)33-21-25-37(26-22-33)51(53,54)55/h3-30H,1-2H3
InChIKeyQSCHSDMGHKBEPX-UHFFFAOYSA-N
MW856.87 g/mol
LogP15.00
Rot. Bonds6

About 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene

5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene (PubChem CID 58462232) has the molecular formula C52H34F6N6 and a molecular weight of 856.87 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
PubChem CID58462232
Molecular FormulaC52H34F6N6
Molecular Weight856.87 g/mol
Exact Mass856.27
IUPAC Name5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccccc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccccc2)cc1
InChIInChI=1S/C52H34F6N6/c1-31-13-17-35(18-14-31)45-46(36-19-15-32(2)16-20-36)62-50-49(61-45)63(39-9-5-3-6-10-39)47-48(64(50)40-11-7-4-8-12-40)60-44-30-42(34-23-27-38(28-24-34)52(56,57)58)41(29-43(44)59-47)33-21-25-37(26-22-33)51(53,54)55/h3-30H,1-2H3
InChIKeyQSCHSDMGHKBEPX-UHFFFAOYSA-N
XLogP15.00
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.87
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The IUPAC name of 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene (CID 58462232) is 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The canonical SMILES for 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene is Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccccc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccccc2)cc1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The InChIKey is QSCHSDMGHKBEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F6N6/c1-31-13-17-35(18-14-31)45-46(36-19-15-32(2)16-20-36)62-50-49(61-45)63(39-9-5-3-6-10-39)47-48(64(50)40-11-7-4-8-12-40)60-44-30-42(34-23-27-38(28-24-34)52(56,57)58)41(29-43(44)59-47)33-21-25-37(26-22-33)51(53,54)55/h3-30H,1-2H3.
What are the key properties of 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene has a molecular weight of 856.87 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-2,9-diphenyl-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene is sourced from PubChem (CID 58462232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).