2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile

C338H196F15N51 — CID 160531424

About 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 160531424) has the molecular formula C338H196F15N51 and a molecular weight of 5256.61 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
• PubChem CID: 160531424
• Molecular Formula: C338H196F15N51
• Molecular Weight: 5256.61 g/mol
• Exact Mass: 5252.67
• IUPAC Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c([N+]#[C-])cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc(C)cc32)c(-n2c3ccccc3c3ccc(C)cc32)cc1C#N
• InChI: InChI=1S/C99H57F6N15.2C99H57F3N16.C41H25F3N4/c1-106-79-58-85(120-82-50-44-69(96-115-90(63-34-18-6-19-35-63)109-91(116-96)64-36-20-7-21-37-64)54-76(82)77-55-70(45-51-83(77)120)97-117-92(65-38-22-8-23-39-65)110-93(118-97)66-40-24-9-25-41-66)84(57-73(79)72-47-46-71(98(100,101)102)56-78(72)99(103,104)105)119-80-48-42-67(94-111-86(59-26-10-2-11-27-59)107-87(112-94)60-28-12-3-13-29-60)52-74(80)75-53-68(43-49-81(75)119)95-113-88(61-30-14-4-15-31-61)108-89(114-95)62-32-16-5-17-33-62;1-103-79-57-72(99(100,101)102)47-48-73(79)78-58-86(118-83-51-45-70(97-113-91(64-35-19-7-20-36-64)107-92(114-97)65-37-21-8-22-38-65)55-76(83)77-56-71(46-52-84(77)118)98-115-93(66-39-23-9-24-40-66)108-94(116-98)67-41-25-10-26-42-67)80(104-2)59-85(78)117-81-49-43-68(95-109-87(60-27-11-3-12-28-60)105-88(110-95)61-29-13-4-14-30-61)53-74(81)75-54-69(44-50-82(75)117)96-111-89(62-31-15-5-16-32-62)106-90(112-96)63-33-17-6-18-34-63;1-104-80-58-73(99(100,101)102)46-47-74(80)72-56-85(117-81-48-42-68(95-109-87(60-26-10-2-11-27-60)105-88(110-95)61-28-12-3-13-29-61)52-75(81)76-53-69(43-49-82(76)117)96-111-89(62-30-14-4-15-31-62)106-90(112-96)63-32-16-5-17-33-63)79(59-103)86(57-72)118-83-50-44-70(97-113-91(64-34-18-6-19-35-64)107-92(114-97)65-36-20-7-21-37-65)54-77(83)78-55-71(45-51-84(78)118)98-115-93(66-38-22-8-23-39-66)108-94(116-98)67-40-24-9-25-41-67;1-24-12-15-31-29-8-4-6-10-35(29)47(37(31)18-24)39-20-26(23-45)33(28-17-14-27(41(42,43)44)21-34(28)46-3)22-40(39)48-36-11-7-5-9-30(36)32-16-13-25(2)19-38(32)48/h2-58H;3-59H;2-58H;4-22H,1-2H3
• InChIKey: QVOZSKKTZOQPFN-UHFFFAOYSA-N
• XLogP: 84.63
• TPSA: 572.86 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 48
• Heavy Atoms: 404
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5256.61
LogP ≤ 5	84.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile (CID 160531424) is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c([N+]#[C-])cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccccc3c3ccc(C)cc32)c(-n2c3ccccc3c3ccc(C)cc32)cc1C#N.

What is the InChIKey of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?

The InChIKey is QVOZSKKTZOQPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F6N15.2C99H57F3N16.C41H25F3N4/c1-106-79-58-85(120-82-50-44-69(96-115-90(63-34-18-6-19-35-63)109-91(116-96)64-36-20-7-21-37-64)54-76(82)77-55-70(45-51-83(77)120)97-117-92(65-38-22-8-23-39-65)110-93(118-97)66-40-24-9-25-41-66)84(57-73(79)72-47-46-71(98(100,101)102)56-78(72)99(103,104)105)119-80-48-42-67(94-111-86(59-26-10-2-11-27-59)107-87(112-94)60-28-12-3-13-29-60)52-74(80)75-53-68(43-49-81(75)119)95-113-88(61-30-14-4-15-31-61)108-89(114-95)62-32-16-5-17-33-62;1-103-79-57-72(99(100,101)102)47-48-73(79)78-58-86(118-83-51-45-70(97-113-91(64-35-19-7-20-36-64)107-92(114-97)65-37-21-8-22-38-65)55-76(83)77-56-71(46-52-84(77)118)98-115-93(66-39-23-9-24-40-66)108-94(116-98)67-41-25-10-26-42-67)80(104-2)59-85(78)117-81-49-43-68(95-109-87(60-27-11-3-12-28-60)105-88(110-95)61-29-13-4-14-30-61)53-74(81)75-54-69(44-50-82(75)117)96-111-89(62-31-15-5-16-32-62)106-90(112-96)63-33-17-6-18-34-63;1-104-80-58-73(99(100,101)102)46-47-74(80)72-56-85(117-81-48-42-68(95-109-87(60-26-10-2-11-27-60)105-88(110-95)61-28-12-3-13-29-61)52-75(81)76-53-69(43-49-82(76)117)96-111-89(62-30-14-4-15-31-62)106-90(112-96)63-32-16-5-17-33-63)79(59-103)86(57-72)118-83-50-44-70(97-113-91(64-34-18-6-19-35-64)107-92(114-97)65-36-20-7-21-37-65)54-77(83)78-55-71(45-51-84(78)118)98-115-93(66-38-22-8-23-39-66)108-94(116-98)67-40-24-9-25-41-67;1-24-12-15-31-29-8-4-6-10-35(29)47(37(31)18-24)39-20-26(23-45)33(28-17-14-27(41(42,43)44)21-34(28)46-3)22-40(39)48-36-11-7-5-9-30(36)32-16-13-25(2)19-38(32)48/h2-58H;3-59H;2-58H;4-22H,1-2H3.

What are the key properties of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile has a molecular weight of 5256.61 g/mol, XLogP of 84.63, 48 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;9-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-isocyanophenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-5-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;2-[2-isocyano-4-(trifluoromethyl)phenyl]-4,5-bis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 160531424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).