9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide

C107H60F6N22 — CID 146237981

IUPAC9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide
SMILESC=C/N=C(\N)c1ccc2c(c1)c1cc(-c3ncc(-c4cc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7cccc(C#N)c7)cc(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)c6C(F)(F)F)c5cc4-c4ncccn4)cn3)ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1C(F)(F)F
InChIInChI=1S/C107H60F6N22/c1-2-117-98(116)64-18-25-84-78(43-64)79-46-67(21-28-85(79)132(84)92-50-71(62-13-3-11-60(41-62)56-114)51-93(96(92)106(108,109)110)133-86-26-19-65(99-118-29-5-30-119-99)44-80(86)81-45-66(20-27-87(81)133)100-120-31-6-32-121-100)104-130-58-73(59-131-104)77-54-82-76-24-17-70(103-126-37-9-38-127-103)49-90(76)135(91(82)55-83(77)105-128-39-10-40-129-105)95-53-72(63-14-4-12-61(42-63)57-115)52-94(97(95)107(111,112)113)134-88-47-68(101-122-33-7-34-123-101)15-22-74(88)75-23-16-69(48-89(75)134)102-124-35-8-36-125-102/h2-55,58-59H,1H2,(H2,116,117)
InChIKeyOKDQGUNOPLAYLL-UHFFFAOYSA-N
MW1767.80 g/mol
LogP23.90
Rot. Bonds16

About 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide

9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide (PubChem CID 146237981) has the molecular formula C107H60F6N22 and a molecular weight of 1767.80 g/mol. Its IUPAC name is 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide.

Molecular Properties

Compound Name9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide
PubChem CID146237981
Molecular FormulaC107H60F6N22
Molecular Weight1767.80 g/mol
Exact Mass1766.53
IUPAC Name9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide
SMILESC=C/N=C(\N)c1ccc2c(c1)c1cc(-c3ncc(-c4cc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7cccc(C#N)c7)cc(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)c6C(F)(F)F)c5cc4-c4ncccn4)cn3)ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1C(F)(F)F
InChIInChI=1S/C107H60F6N22/c1-2-117-98(116)64-18-25-84-78(43-64)79-46-67(21-28-85(79)132(84)92-50-71(62-13-3-11-60(41-62)56-114)51-93(96(92)106(108,109)110)133-86-26-19-65(99-118-29-5-30-119-99)44-80(86)81-45-66(20-27-87(81)133)100-120-31-6-32-121-100)104-130-58-73(59-131-104)77-54-82-76-24-17-70(103-126-37-9-38-127-103)49-90(76)135(91(82)55-83(77)105-128-39-10-40-129-105)95-53-72(63-14-4-12-61(42-63)57-115)52-94(97(95)107(111,112)113)134-88-47-68(101-122-33-7-34-123-101)15-22-74(88)75-23-16-69(48-89(75)134)102-124-35-8-36-125-102/h2-55,58-59H,1H2,(H2,116,117)
InChIKeyOKDQGUNOPLAYLL-UHFFFAOYSA-N
XLogP23.90
TPSA286.14 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.80
LogP ≤ 523.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide?
The IUPAC name of 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide (CID 146237981) is 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide.
What is the SMILES notation for 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide?
The canonical SMILES for 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide is C=C/N=C(\N)c1ccc2c(c1)c1cc(-c3ncc(-c4cc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7cccc(C#N)c7)cc(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)c6C(F)(F)F)c5cc4-c4ncccn4)cn3)ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1C(F)(F)F.
What is the InChIKey of 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide?
The InChIKey is OKDQGUNOPLAYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H60F6N22/c1-2-117-98(116)64-18-25-84-78(43-64)79-46-67(21-28-85(79)132(84)92-50-71(62-13-3-11-60(41-62)56-114)51-93(96(92)106(108,109)110)133-86-26-19-65(99-118-29-5-30-119-99)44-80(86)81-45-66(20-27-87(81)133)100-120-31-6-32-121-100)104-130-58-73(59-131-104)77-54-82-76-24-17-70(103-126-37-9-38-127-103)49-90(76)135(91(82)55-83(77)105-128-39-10-40-129-105)95-53-72(63-14-4-12-61(42-63)57-115)52-94(97(95)107(111,112)113)134-88-47-68(101-122-33-7-34-123-101)15-22-74(88)75-23-16-69(48-89(75)134)102-124-35-8-36-125-102/h2-55,58-59H,1H2,(H2,116,117).
What are the key properties of 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide?
9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide has a molecular weight of 1767.80 g/mol, XLogP of 23.90, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(3-cyanophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-[5-[9-[5-(3-cyanophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-N'-ethenylcarbazole-3-carboximidamide is sourced from PubChem (CID 146237981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).