2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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

C54H32F12N6 — CID 88895080

IUPAC2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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(N2c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc3N(c3ccc(C)cc3)c3nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc32)cc1
InChIInChI=1S/C54H32F12N6/c1-29-3-23-39(24-4-29)71-47-48(68-44-28-42(32-9-17-36(18-10-32)52(58,59)60)41(27-43(44)67-47)31-7-15-35(16-8-31)51(55,56)57)72(40-25-5-30(2)6-26-40)50-49(71)69-45(33-11-19-37(20-12-33)53(61,62)63)46(70-50)34-13-21-38(22-14-34)54(64,65)66/h3-28H,1-2H3
InChIKeyCQBZLCQTTCDNIL-UHFFFAOYSA-N
MW992.87 g/mol
LogP17.03
Rot. Bonds6

About 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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

2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 88895080) has the molecular formula C54H32F12N6 and a molecular weight of 992.87 g/mol. Its IUPAC name is 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 Name2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 CID88895080
Molecular FormulaC54H32F12N6
Molecular Weight992.87 g/mol
Exact Mass992.25
IUPAC Name2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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(N2c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc3N(c3ccc(C)cc3)c3nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc32)cc1
InChIInChI=1S/C54H32F12N6/c1-29-3-23-39(24-4-29)71-47-48(68-44-28-42(32-9-17-36(18-10-32)52(58,59)60)41(27-43(44)67-47)31-7-15-35(16-8-31)51(55,56)57)72(40-25-5-30(2)6-26-40)50-49(71)69-45(33-11-19-37(20-12-33)53(61,62)63)46(70-50)34-13-21-38(22-14-34)54(64,65)66/h3-28H,1-2H3
InChIKeyCQBZLCQTTCDNIL-UHFFFAOYSA-N
XLogP17.03
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.87
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 88895080) is 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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(N2c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc3N(c3ccc(C)cc3)c3nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc32)cc1.
What is the InChIKey of 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 CQBZLCQTTCDNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F12N6/c1-29-3-23-39(24-4-29)71-47-48(68-44-28-42(32-9-17-36(18-10-32)52(58,59)60)41(27-43(44)67-47)31-7-15-35(16-8-31)51(55,56)57)72(40-25-5-30(2)6-26-40)50-49(71)69-45(33-11-19-37(20-12-33)53(61,62)63)46(70-50)34-13-21-38(22-14-34)54(64,65)66/h3-28H,1-2H3.
What are the key properties of 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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?
2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 992.87 g/mol, XLogP of 17.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-methylphenyl)-5,6,14,15-tetrakis[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 88895080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).