5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C170H124F4N4 — CID 160911995

IUPAC5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc(C(C)(C)C)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5ccc(C(C)(C)C)cc5)c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C89H70F2N2.C81H54F2N2/c1-87(2,3)65-41-45-69(46-42-65)92(85-77(61-31-17-9-18-32-61)53-63(55-81(85)90)59-27-13-7-14-28-59)71-49-51-75-79(57-71)73-39-25-26-40-74(73)83-76-52-50-72(58-80(76)89(84(75)83,67-35-21-11-22-36-67)68-37-23-12-24-38-68)93(70-47-43-66(44-48-70)88(4,5)6)86-78(62-33-19-10-20-34-62)54-64(56-82(86)91)60-29-15-8-16-30-60;82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h7-58H,1-6H3;1-54H/i7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,27D,28D,29D,30D,31D,32D,33D,34D;1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D
InChIKeySQXHPZMHCCMOHD-PYBQDQFJSA-N
MW2349.19 g/mol
LogP47.08
Rot. Bonds24

About 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 160911995) has the molecular formula C170H124F4N4 and a molecular weight of 2349.19 g/mol. Its IUPAC name is 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID160911995
Molecular FormulaC170H124F4N4
Molecular Weight2349.19 g/mol
Exact Mass2347.29
IUPAC Name5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc(C(C)(C)C)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5ccc(C(C)(C)C)cc5)c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C89H70F2N2.C81H54F2N2/c1-87(2,3)65-41-45-69(46-42-65)92(85-77(61-31-17-9-18-32-61)53-63(55-81(85)90)59-27-13-7-14-28-59)71-49-51-75-79(57-71)73-39-25-26-40-74(73)83-76-52-50-72(58-80(76)89(84(75)83,67-35-21-11-22-36-67)68-37-23-12-24-38-68)93(70-47-43-66(44-48-70)88(4,5)6)86-78(62-33-19-10-20-34-62)54-64(56-82(86)91)60-29-15-8-16-30-60;82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h7-58H,1-6H3;1-54H/i7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,27D,28D,29D,30D,31D,32D,33D,34D;1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D
InChIKeySQXHPZMHCCMOHD-PYBQDQFJSA-N
XLogP47.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms178
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002349.19
LogP ≤ 547.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 160911995) is 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is [2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc(C(C)(C)C)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5ccc(C(C)(C)C)cc5)c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is SQXHPZMHCCMOHD-PYBQDQFJSA-N. The full InChI is InChI=1S/C89H70F2N2.C81H54F2N2/c1-87(2,3)65-41-45-69(46-42-65)92(85-77(61-31-17-9-18-32-61)53-63(55-81(85)90)59-27-13-7-14-28-59)71-49-51-75-79(57-71)73-39-25-26-40-74(73)83-76-52-50-72(58-80(76)89(84(75)83,67-35-21-11-22-36-67)68-37-23-12-24-38-68)93(70-47-43-66(44-48-70)88(4,5)6)86-78(62-33-19-10-20-34-62)54-64(56-82(86)91)60-29-15-8-16-30-60;82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h7-58H,1-6H3;1-54H/i7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,27D,28D,29D,30D,31D,32D,33D,34D;1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D.
What are the key properties of 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 2349.19 g/mol, XLogP of 47.08, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 160911995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).