1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile

C219H178F8N8 — CID 157077385

IUPAC1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile
SMILESCc1cc(C)cc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(F)cc3)c3ccc(-c4cc(C)cc(C)c4)cc3-c3cc(C)cc(C)c3)C=C5)c3ccc(F)cc3)c(-c3cc(C)cc(C)c3)c2)c1.Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(C(F)(F)F)cc3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccccc3C)C=C5)c3ccc(C(F)(F)F)cc3)c(-c3ccc(C)cc3C)c2)c(C)c1.[C-]#[N+]c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)C=C4)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C74H60N4.C73H58F6N2.C72H60F2N2/c1-45-30-46(2)35-58(34-45)56-16-28-71(67(42-56)60-38-49(5)32-50(6)39-60)77(63-20-10-53(44-75)11-21-63)69-26-14-54-13-25-66-70(27-15-55-12-24-65(69)73(54)74(55)66)78(64-22-18-62(76-9)19-23-64)72-29-17-57(59-36-47(3)31-48(4)37-59)43-68(72)61-40-51(7)33-52(8)41-61;1-43-12-29-58(47(5)38-43)52-19-36-68(64(41-52)60-11-9-8-10-46(60)4)80(56-25-21-54(22-26-56)72(74,75)76)66-34-17-50-16-33-63-67(35-18-51-15-32-62(66)70(50)71(51)63)81(57-27-23-55(24-28-57)73(77,78)79)69-37-20-53(59-30-13-44(2)39-48(59)6)42-65(69)61-31-14-45(3)40-49(61)7;1-43-29-44(2)34-55(33-43)53-13-27-69(65(41-53)57-37-47(5)31-48(6)38-57)75(61-19-15-59(73)16-20-61)67-25-11-51-10-24-64-68(26-12-52-9-23-63(67)71(51)72(52)64)76(62-21-17-60(74)18-22-62)70-28-14-54(56-35-45(3)30-46(4)36-56)42-66(70)58-39-49(7)32-50(8)40-58/h10-43,69,74H,1-8H3;8-42,66,71H,1-7H3;9-42,67,72H,1-8H3
InChIKeyADDADPZPESOULP-UHFFFAOYSA-N
MW3073.87 g/mol
LogP59.16
Rot. Bonds30

About 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile

1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile (PubChem CID 157077385) has the molecular formula C219H178F8N8 and a molecular weight of 3073.87 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile
PubChem CID157077385
Molecular FormulaC219H178F8N8
Molecular Weight3073.87 g/mol
Exact Mass3071.40
IUPAC Name1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile
SMILESCc1cc(C)cc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(F)cc3)c3ccc(-c4cc(C)cc(C)c4)cc3-c3cc(C)cc(C)c3)C=C5)c3ccc(F)cc3)c(-c3cc(C)cc(C)c3)c2)c1.Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(C(F)(F)F)cc3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccccc3C)C=C5)c3ccc(C(F)(F)F)cc3)c(-c3ccc(C)cc3C)c2)c(C)c1.[C-]#[N+]c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)C=C4)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C74H60N4.C73H58F6N2.C72H60F2N2/c1-45-30-46(2)35-58(34-45)56-16-28-71(67(42-56)60-38-49(5)32-50(6)39-60)77(63-20-10-53(44-75)11-21-63)69-26-14-54-13-25-66-70(27-15-55-12-24-65(69)73(54)74(55)66)78(64-22-18-62(76-9)19-23-64)72-29-17-57(59-36-47(3)31-48(4)37-59)43-68(72)61-40-51(7)33-52(8)41-61;1-43-12-29-58(47(5)38-43)52-19-36-68(64(41-52)60-11-9-8-10-46(60)4)80(56-25-21-54(22-26-56)72(74,75)76)66-34-17-50-16-33-63-67(35-18-51-15-32-62(66)70(50)71(51)63)81(57-27-23-55(24-28-57)73(77,78)79)69-37-20-53(59-30-13-44(2)39-48(59)6)42-65(69)61-31-14-45(3)40-49(61)7;1-43-29-44(2)34-55(33-43)53-13-27-69(65(41-53)57-37-47(5)31-48(6)38-57)75(61-19-15-59(73)16-20-61)67-25-11-51-10-24-64-68(26-12-52-9-23-63(67)71(51)72(52)64)76(62-21-17-60(74)18-22-62)70-28-14-54(56-35-45(3)30-46(4)36-56)42-66(70)58-39-49(7)32-50(8)40-58/h10-43,69,74H,1-8H3;8-42,66,71H,1-7H3;9-42,67,72H,1-8H3
InChIKeyADDADPZPESOULP-UHFFFAOYSA-N
XLogP59.16
TPSA47.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003073.87
LogP ≤ 559.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile?
The IUPAC name of 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile (CID 157077385) is 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile.
What is the SMILES notation for 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile?
The canonical SMILES for 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile is Cc1cc(C)cc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(F)cc3)c3ccc(-c4cc(C)cc(C)c4)cc3-c3cc(C)cc(C)c3)C=C5)c3ccc(F)cc3)c(-c3cc(C)cc(C)c3)c2)c1.Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccc(C(F)(F)F)cc3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccccc3C)C=C5)c3ccc(C(F)(F)F)cc3)c(-c3ccc(C)cc3C)c2)c(C)c1.[C-]#[N+]c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)C=C4)c2ccc(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile?
The InChIKey is ADDADPZPESOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60N4.C73H58F6N2.C72H60F2N2/c1-45-30-46(2)35-58(34-45)56-16-28-71(67(42-56)60-38-49(5)32-50(6)39-60)77(63-20-10-53(44-75)11-21-63)69-26-14-54-13-25-66-70(27-15-55-12-24-65(69)73(54)74(55)66)78(64-22-18-62(76-9)19-23-64)72-29-17-57(59-36-47(3)31-48(4)37-59)43-68(72)61-40-51(7)33-52(8)41-61;1-43-12-29-58(47(5)38-43)52-19-36-68(64(41-52)60-11-9-8-10-46(60)4)80(56-25-21-54(22-26-56)72(74,75)76)66-34-17-50-16-33-63-67(35-18-51-15-32-62(66)70(50)71(51)63)81(57-27-23-55(24-28-57)73(77,78)79)69-37-20-53(59-30-13-44(2)39-48(59)6)42-65(69)61-31-14-45(3)40-49(61)7;1-43-29-44(2)34-55(33-43)53-13-27-69(65(41-53)57-37-47(5)31-48(6)38-57)75(61-19-15-59(73)16-20-61)67-25-11-51-10-24-64-68(26-12-52-9-23-63(67)71(51)72(52)64)76(62-21-17-60(74)18-22-62)70-28-14-54(56-35-45(3)30-46(4)36-56)42-66(70)58-39-49(7)32-50(8)40-58/h10-43,69,74H,1-8H3;8-42,66,71H,1-7H3;9-42,67,72H,1-8H3.
What are the key properties of 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile?
1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile has a molecular weight of 3073.87 g/mol, XLogP of 59.16, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[2,4-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis[4-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(3,5-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(3,5-dimethylphenyl)anilino]benzonitrile is sourced from PubChem (CID 157077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).