3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C107H60F6N24 — CID 146393985

IUPAC3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESC=C/C(=C\c1c(C)c2cc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncccn7)ccc65)cn4)nc3)c(-c3ncccn3)cc2n1-c1cnc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cc(C#N)cc(C(F)(F)F)c1)c1ncccn1
InChIInChI=1S/C107H60F6N24/c1-3-63(98-116-23-4-24-117-98)47-90-60(2)77-50-78(85(105-128-35-10-36-129-105)51-93(77)135(90)95-59-131-97(53-80(95)71-38-62(55-115)40-74(42-71)107(111,112)113)137-91-48-68(102-124-31-8-32-125-102)11-17-75(91)76-18-12-69(49-92(76)137)103-126-33-9-34-127-103)72-56-132-104(133-57-72)67-16-22-89-84(46-67)83-45-66(101-122-29-7-30-123-101)15-21-88(83)136(89)96-52-79(70-37-61(54-114)39-73(41-70)106(108,109)110)94(58-130-96)134-86-19-13-64(99-118-25-5-26-119-99)43-81(86)82-44-65(14-20-87(82)134)100-120-27-6-28-121-100/h3-53,56-59H,1H2,2H3/b63-47+
InChIKeyNDPWLMGGEYNKKY-CWJRSDQNSA-N
MW1795.81 g/mol
LogP23.52
Rot. Bonds17

About 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393985) has the molecular formula C107H60F6N24 and a molecular weight of 1795.81 g/mol. Its IUPAC name is 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393985
Molecular FormulaC107H60F6N24
Molecular Weight1795.81 g/mol
Exact Mass1794.53
IUPAC Name3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESC=C/C(=C\c1c(C)c2cc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncccn7)ccc65)cn4)nc3)c(-c3ncccn3)cc2n1-c1cnc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cc(C#N)cc(C(F)(F)F)c1)c1ncccn1
InChIInChI=1S/C107H60F6N24/c1-3-63(98-116-23-4-24-117-98)47-90-60(2)77-50-78(85(105-128-35-10-36-129-105)51-93(77)135(90)95-59-131-97(53-80(95)71-38-62(55-115)40-74(42-71)107(111,112)113)137-91-48-68(102-124-31-8-32-125-102)11-17-75(91)76-18-12-69(49-92(76)137)103-126-33-9-34-127-103)72-56-132-104(133-57-72)67-16-22-89-84(46-67)83-45-66(101-122-29-7-30-123-101)15-21-88(83)136(89)96-52-79(70-37-61(54-114)39-73(41-70)106(108,109)110)94(58-130-96)134-86-19-13-64(99-118-25-5-26-119-99)43-81(86)82-44-65(14-20-87(82)134)100-120-27-6-28-121-100/h3-53,56-59H,1H2,2H3/b63-47+
InChIKeyNDPWLMGGEYNKKY-CWJRSDQNSA-N
XLogP23.52
TPSA299.32 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.81
LogP ≤ 523.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393985) is 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is C=C/C(=C\c1c(C)c2cc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncccn7)ccc65)cn4)nc3)c(-c3ncccn3)cc2n1-c1cnc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cc(C#N)cc(C(F)(F)F)c1)c1ncccn1.
What is the InChIKey of 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is NDPWLMGGEYNKKY-CWJRSDQNSA-N. The full InChI is InChI=1S/C107H60F6N24/c1-3-63(98-116-23-4-24-117-98)47-90-60(2)77-50-78(85(105-128-35-10-36-129-105)51-93(77)135(90)95-59-131-97(53-80(95)71-38-62(55-115)40-74(42-71)107(111,112)113)137-91-48-68(102-124-31-8-32-125-102)11-17-75(91)76-18-12-69(49-92(76)137)103-126-33-9-34-127-103)72-56-132-104(133-57-72)67-16-22-89-84(46-67)83-45-66(101-122-29-7-30-123-101)15-21-88(83)136(89)96-52-79(70-37-61(54-114)39-73(41-70)106(108,109)110)94(58-130-96)134-86-19-13-64(99-118-25-5-26-119-99)43-81(86)82-44-65(14-20-87(82)134)100-120-27-6-28-121-100/h3-53,56-59H,1H2,2H3/b63-47+.
What are the key properties of 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1795.81 g/mol, XLogP of 23.52, 17 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).