3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

C66H58F12N2 — CID 132839418

IUPAC3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCC(C)(C)c1cc(-n2c3c4ccccc4cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c3c2c2c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc4c2n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C66H58F12N2/c1-59(2,3)39-27-40(60(4,5)6)32-47(31-39)79-55-49-19-15-13-17-35(49)25-51(37-21-43(63(67,68)69)29-44(22-37)64(70,71)72)53(55)58-57(79)54-52(38-23-45(65(73,74)75)30-46(24-38)66(76,77)78)26-36-18-14-16-20-50(36)56(54)80(58)48-33-41(61(7,8)9)28-42(34-48)62(10,11)12/h13-34H,1-12H3
InChIKeyULJKOSWTQVFLJA-UHFFFAOYSA-N
MW1107.18 g/mol
LogP21.63
Rot. Bonds4

About 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (PubChem CID 132839418) has the molecular formula C66H58F12N2 and a molecular weight of 1107.18 g/mol. Its IUPAC name is 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
PubChem CID132839418
Molecular FormulaC66H58F12N2
Molecular Weight1107.18 g/mol
Exact Mass1106.44
IUPAC Name3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCC(C)(C)c1cc(-n2c3c4ccccc4cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c3c2c2c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc4c2n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C66H58F12N2/c1-59(2,3)39-27-40(60(4,5)6)32-47(31-39)79-55-49-19-15-13-17-35(49)25-51(37-21-43(63(67,68)69)29-44(22-37)64(70,71)72)53(55)58-57(79)54-52(38-23-45(65(73,74)75)30-46(24-38)66(76,77)78)26-36-18-14-16-20-50(36)56(54)80(58)48-33-41(61(7,8)9)28-42(34-48)62(10,11)12/h13-34H,1-12H3
InChIKeyULJKOSWTQVFLJA-UHFFFAOYSA-N
XLogP21.63
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.18
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene
CID 89296439
3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
CID 169284714
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
CID 175746601
9-(3,5-ditert-butylphenyl)-N,N-di(phenanthren-2-yl)carbazol-3-amine
CID 162452335
9-[3,5-bis(trifluoromethyl)phenyl]carbazole;9-[3,5-bis(trifluoromethyl)phenyl]-3,6-dibromocarbazole;molecular bromine
CID 159441220
1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-amine
CID 132519351
3,6-bis[3,5-bis[3-(trifluoromethyl)phenyl]phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 170286520
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 88934699
1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
CID 177454331

Frequently Asked Questions

What is the IUPAC name of 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The IUPAC name of 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (CID 132839418) is 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The canonical SMILES for 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is CC(C)(C)c1cc(-n2c3c4ccccc4cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c3c2c2c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc4c2n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The InChIKey is ULJKOSWTQVFLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58F12N2/c1-59(2,3)39-27-40(60(4,5)6)32-47(31-39)79-55-49-19-15-13-17-35(49)25-51(37-21-43(63(67,68)69)29-44(22-37)64(70,71)72)53(55)58-57(79)54-52(38-23-45(65(73,74)75)30-46(24-38)66(76,77)78)26-36-18-14-16-20-50(36)56(54)80(58)48-33-41(61(7,8)9)28-42(34-48)62(10,11)12/h13-34H,1-12H3.
What are the key properties of 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene has a molecular weight of 1107.18 g/mol, XLogP of 21.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-bis[3,5-bis(trifluoromethyl)phenyl]-12,24-bis(3,5-ditert-butylphenyl)-12,24-diazahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 132839418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).