21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene

C71H67ClF2N2 — CID 142321992

IUPAC21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene
SMILESCc1cc(-c2ccc(-c3cc(C(C)(C)C)ccc3C3CC4CC(C3)c3ccc(C(C)(C)C)cc3-c3ccc(cc3)-c3cc(C)c(-c5ccc(F)cc5)c(n3)C(C)(C)c3ccc(Cl)c4c3)cc2)ncc1-c1ccc(F)cc1
InChIInChI=1S/C71H67ClF2N2/c1-42-33-65(75-41-63(42)46-19-26-56(73)27-20-46)47-15-11-44(12-16-47)60-38-53(69(3,4)5)23-30-58(60)50-35-51-37-52(36-50)62-40-55(25-32-64(62)72)71(9,10)68-67(49-21-28-57(74)29-22-49)43(2)34-66(76-68)48-17-13-45(14-18-48)61-39-54(70(6,7)8)24-31-59(51)61/h11-34,38-41,50-52H,35-37H2,1-10H3
InChIKeyCTOYUPPZMMPPBN-UHFFFAOYSA-N
MW1021.78 g/mol
LogP20.10
Rot. Bonds5

About 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene

21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene (PubChem CID 142321992) has the molecular formula C71H67ClF2N2 and a molecular weight of 1021.78 g/mol. Its IUPAC name is 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene.

Molecular Properties

Compound Name21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene
PubChem CID142321992
Molecular FormulaC71H67ClF2N2
Molecular Weight1021.78 g/mol
Exact Mass1020.50
IUPAC Name21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene
SMILESCc1cc(-c2ccc(-c3cc(C(C)(C)C)ccc3C3CC4CC(C3)c3ccc(C(C)(C)C)cc3-c3ccc(cc3)-c3cc(C)c(-c5ccc(F)cc5)c(n3)C(C)(C)c3ccc(Cl)c4c3)cc2)ncc1-c1ccc(F)cc1
InChIInChI=1S/C71H67ClF2N2/c1-42-33-65(75-41-63(42)46-19-26-56(73)27-20-46)47-15-11-44(12-16-47)60-38-53(69(3,4)5)23-30-58(60)50-35-51-37-52(36-50)62-40-55(25-32-64(62)72)71(9,10)68-67(49-21-28-57(74)29-22-49)43(2)34-66(76-68)48-17-13-45(14-18-48)61-39-54(70(6,7)8)24-31-59(51)61/h11-34,38-41,50-52H,35-37H2,1-10H3
InChIKeyCTOYUPPZMMPPBN-UHFFFAOYSA-N
XLogP20.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.78
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene with MolForge

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Related Compounds

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CID 155527187
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-2'-(5-fluoropyridin-2-yl)-4-vinyl-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908892
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-5'-fluoro-3'-methyl-2'-(pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908899
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoropyridine
CID 155908900
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CID 155908903
2-(4-(Tert-butyl)-2'-(pyridin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908904
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
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CID 155908913

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene?
The IUPAC name of 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene (CID 142321992) is 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene.
What is the SMILES notation for 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene?
The canonical SMILES for 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene is Cc1cc(-c2ccc(-c3cc(C(C)(C)C)ccc3C3CC4CC(C3)c3ccc(C(C)(C)C)cc3-c3ccc(cc3)-c3cc(C)c(-c5ccc(F)cc5)c(n3)C(C)(C)c3ccc(Cl)c4c3)cc2)ncc1-c1ccc(F)cc1.
What is the InChIKey of 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene?
The InChIKey is CTOYUPPZMMPPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67ClF2N2/c1-42-33-65(75-41-63(42)46-19-26-56(73)27-20-46)47-15-11-44(12-16-47)60-38-53(69(3,4)5)23-30-58(60)50-35-51-37-52(36-50)62-40-55(25-32-64(62)72)71(9,10)68-67(49-21-28-57(74)29-22-49)43(2)34-66(76-68)48-17-13-45(14-18-48)61-39-54(70(6,7)8)24-31-59(51)61/h11-34,38-41,50-52H,35-37H2,1-10H3.
What are the key properties of 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene?
21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene has a molecular weight of 1021.78 g/mol, XLogP of 20.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene is sourced from PubChem (CID 142321992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).