2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C110H56F6N24 — CID 137381474

IUPAC2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(C#N)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncc(-c5cc6c7ccc(-c8ncccn8)cc7n(-c7cc(-c8c(C#N)cccc8C(F)(F)F)cc(-n8c9cc(-c%10ncccn%10)ccc9c9ccc(-c%10ncccn%10)cc98)c7C#N)c6cc5-c5ncccn5)cn4)ccc32)c1
InChIInChI=1S/C110H56F6N24/c111-109(112,113)85-12-1-10-68(55-117)99(85)70-49-94(137-87-24-17-61(101-121-28-3-29-122-101)42-77(87)78-43-62(18-25-88(78)137)102-123-30-4-31-124-102)83(57-119)95(50-70)138-89-26-19-63(103-125-32-5-33-126-103)44-79(89)80-45-64(20-27-90(80)138)107-135-59-72(60-136-107)76-53-81-75-23-16-67(106-131-38-8-39-132-106)48-93(75)140(98(81)54-82(76)108-133-40-9-41-134-108)97-52-71(100-69(56-118)11-2-13-86(100)110(114,115)116)51-96(84(97)58-120)139-91-46-65(104-127-34-6-35-128-104)14-21-73(91)74-22-15-66(47-92(74)139)105-129-36-7-37-130-105/h1-54,59-60H
InChIKeyMNEJKTLRRQAVSN-UHFFFAOYSA-N
MW1827.81 g/mol
LogP24.26
Rot. Bonds15

About 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137381474) has the molecular formula C110H56F6N24 and a molecular weight of 1827.81 g/mol. Its IUPAC name is 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137381474
Molecular FormulaC110H56F6N24
Molecular Weight1827.81 g/mol
Exact Mass1826.50
IUPAC Name2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(C#N)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncc(-c5cc6c7ccc(-c8ncccn8)cc7n(-c7cc(-c8c(C#N)cccc8C(F)(F)F)cc(-n8c9cc(-c%10ncccn%10)ccc9c9ccc(-c%10ncccn%10)cc98)c7C#N)c6cc5-c5ncccn5)cn4)ccc32)c1
InChIInChI=1S/C110H56F6N24/c111-109(112,113)85-12-1-10-68(55-117)99(85)70-49-94(137-87-24-17-61(101-121-28-3-29-122-101)42-77(87)78-43-62(18-25-88(78)137)102-123-30-4-31-124-102)83(57-119)95(50-70)138-89-26-19-63(103-125-32-5-33-126-103)44-79(89)80-45-64(20-27-90(80)138)107-135-59-72(60-136-107)76-53-81-75-23-16-67(106-131-38-8-39-132-106)48-93(75)140(98(81)54-82(76)108-133-40-9-41-134-108)97-52-71(100-69(56-118)11-2-13-86(100)110(114,115)116)51-96(84(97)58-120)139-91-46-65(104-127-34-6-35-128-104)14-21-73(91)74-22-15-66(47-92(74)139)105-129-36-7-37-130-105/h1-54,59-60H
InChIKeyMNEJKTLRRQAVSN-UHFFFAOYSA-N
XLogP24.26
TPSA321.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.81
LogP ≤ 524.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137381474) is 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(C#N)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncc(-c5cc6c7ccc(-c8ncccn8)cc7n(-c7cc(-c8c(C#N)cccc8C(F)(F)F)cc(-n8c9cc(-c%10ncccn%10)ccc9c9ccc(-c%10ncccn%10)cc98)c7C#N)c6cc5-c5ncccn5)cn4)ccc32)c1.
What is the InChIKey of 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is MNEJKTLRRQAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H56F6N24/c111-109(112,113)85-12-1-10-68(55-117)99(85)70-49-94(137-87-24-17-61(101-121-28-3-29-122-101)42-77(87)78-43-62(18-25-88(78)137)102-123-30-4-31-124-102)83(57-119)95(50-70)138-89-26-19-63(103-125-32-5-33-126-103)44-79(89)80-45-64(20-27-90(80)138)107-135-59-72(60-136-107)76-53-81-75-23-16-67(106-131-38-8-39-132-106)48-93(75)140(98(81)54-82(76)108-133-40-9-41-134-108)97-52-71(100-69(56-118)11-2-13-86(100)110(114,115)116)51-96(84(97)58-120)139-91-46-65(104-127-34-6-35-128-104)14-21-73(91)74-22-15-66(47-92(74)139)105-129-36-7-37-130-105/h1-54,59-60H.
What are the key properties of 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1827.81 g/mol, XLogP of 24.26, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).