N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine

C82H71N5 — CID 170668836

IUPACN-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c2N2CN(c3cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C([2H])([2H])[2H])c(-c6ccccc6)cn4)c4ccccc4-c4ccccc4-5)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C82H71N5/c1-55-43-72(58-29-15-10-16-30-58)80(73(44-55)61-46-60(57-27-13-9-14-28-57)47-62(48-61)81(3,4)5)85-54-84(76-39-25-26-40-77(76)85)66-49-63(82(6,7)8)50-67(51-66)86(64-33-19-12-20-34-64)65-41-42-71-69-36-22-21-35-68(69)70-37-23-24-38-75(70)87(78(71)52-65)79-45-56(2)74(53-83-79)59-31-17-11-18-32-59/h9-53H,54H2,1-8H3/i1D3,2D3,10D,15D,16D,29D,30D
InChIKeyFESLUZTUXRPEEJ-SDYNYVBRSA-N
MW1137.57 g/mol
LogP22.80
Rot. Bonds12

About N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine

N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine (PubChem CID 170668836) has the molecular formula C82H71N5 and a molecular weight of 1137.57 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
PubChem CID170668836
Molecular FormulaC82H71N5
Molecular Weight1137.57 g/mol
Exact Mass1136.64
IUPAC NameN-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c2N2CN(c3cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C([2H])([2H])[2H])c(-c6ccccc6)cn4)c4ccccc4-c4ccccc4-5)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C82H71N5/c1-55-43-72(58-29-15-10-16-30-58)80(73(44-55)61-46-60(57-27-13-9-14-28-57)47-62(48-61)81(3,4)5)85-54-84(76-39-25-26-40-77(76)85)66-49-63(82(6,7)8)50-67(51-66)86(64-33-19-12-20-34-64)65-41-42-71-69-36-22-21-35-68(69)70-37-23-24-38-75(70)87(78(71)52-65)79-45-56(2)74(53-83-79)59-31-17-11-18-32-59/h9-53H,54H2,1-8H3/i1D3,2D3,10D,15D,16D,29D,30D
InChIKeyFESLUZTUXRPEEJ-SDYNYVBRSA-N
XLogP22.80
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.57
LogP ≤ 522.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine with MolForge

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Related Compounds

N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
CID 170668580
N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine
CID 170668702
14-(4-methyl-5-phenyl-2-pyridinyl)-N-phenyl-N-[3-phenyl-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
CID 170668648
CID 170668620
CID 170668620
CID 170668665
CID 170668665
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780590
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 164726858
7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177133192
17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene
CID 177303793
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177083037
6-tert-butyl-2-[3-tert-butyl-5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780381
9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780284

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?
The IUPAC name of N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine (CID 170668836) is N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine.
What is the SMILES notation for N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?
The canonical SMILES for N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c2N2CN(c3cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C([2H])([2H])[2H])c(-c6ccccc6)cn4)c4ccccc4-c4ccccc4-5)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?
The InChIKey is FESLUZTUXRPEEJ-SDYNYVBRSA-N. The full InChI is InChI=1S/C82H71N5/c1-55-43-72(58-29-15-10-16-30-58)80(73(44-55)61-46-60(57-27-13-9-14-28-57)47-62(48-61)81(3,4)5)85-54-84(76-39-25-26-40-77(76)85)66-49-63(82(6,7)8)50-67(51-66)86(64-33-19-12-20-34-64)65-41-42-71-69-36-22-21-35-68(69)70-37-23-24-38-75(70)87(78(71)52-65)79-45-56(2)74(53-83-79)59-31-17-11-18-32-59/h9-53H,54H2,1-8H3/i1D3,2D3,10D,15D,16D,29D,30D.
What are the key properties of N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?
N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine has a molecular weight of 1137.57 g/mol, XLogP of 22.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-[3-[2-(3-tert-butyl-5-phenylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine is sourced from PubChem (CID 170668836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).