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

C154H82F9N29 — CID 137386454

IUPAC4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2ccc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncc(-c8cnc(-c9ccc%10c%11ccc(-c%12ncccn%12)cc%11n(-c%11cc(-c%12ccccc%12C(F)(F)F)cc(-n%12c%13cc(-c%14ncccn%14)ccc%13c%13ccc(-c%14ncccn%14)cc%13%12)c%11C#N)c%10c9)nc8)cn7)ccc65)c4C#N)nc3)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C154H82F9N29/c155-152(156,157)121-20-5-1-16-103(121)97-71-138(189-128-42-31-89(144-171-50-11-51-172-144)62-114(128)116-64-91(33-44-130(116)189)149-181-80-100(81-182-149)86-24-35-105(123(66-86)154(161,162)163)99-75-136(187-124-22-7-3-18-106(124)112-60-87(29-40-126(112)187)142-167-46-9-47-168-142)118(77-164)137(76-99)188-125-23-8-4-19-107(125)113-61-88(30-41-127(113)188)143-169-48-10-49-170-143)119(78-165)139(72-97)190-129-43-32-90(145-173-52-12-53-174-145)63-115(129)117-65-92(34-45-131(117)190)150-183-82-101(83-184-150)102-84-185-151(186-85-102)96-28-39-111-110-38-27-95(148-179-58-15-59-180-148)69-134(110)192(135(111)70-96)141-74-98(104-17-2-6-21-122(104)153(158,159)160)73-140(120(141)79-166)191-132-67-93(146-175-54-13-55-176-146)25-36-108(132)109-37-26-94(68-133(109)191)147-177-56-14-57-178-147/h1-76,80-85H
InChIKeyIIFATHTVIQOBGP-UHFFFAOYSA-N
MW2509.53 g/mol
LogP35.85
Rot. Bonds21

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

4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 137386454) has the molecular formula C154H82F9N29 and a molecular weight of 2509.53 g/mol. Its IUPAC name is 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID137386454
Molecular FormulaC154H82F9N29
Molecular Weight2509.53 g/mol
Exact Mass2507.72
IUPAC Name4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2ccc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncc(-c8cnc(-c9ccc%10c%11ccc(-c%12ncccn%12)cc%11n(-c%11cc(-c%12ccccc%12C(F)(F)F)cc(-n%12c%13cc(-c%14ncccn%14)ccc%13c%13ccc(-c%14ncccn%14)cc%13%12)c%11C#N)c%10c9)nc8)cn7)ccc65)c4C#N)nc3)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C154H82F9N29/c155-152(156,157)121-20-5-1-16-103(121)97-71-138(189-128-42-31-89(144-171-50-11-51-172-144)62-114(128)116-64-91(33-44-130(116)189)149-181-80-100(81-182-149)86-24-35-105(123(66-86)154(161,162)163)99-75-136(187-124-22-7-3-18-106(124)112-60-87(29-40-126(112)187)142-167-46-9-47-168-142)118(77-164)137(76-99)188-125-23-8-4-19-107(125)113-61-88(30-41-127(113)188)143-169-48-10-49-170-143)119(78-165)139(72-97)190-129-43-32-90(145-173-52-12-53-174-145)63-115(129)117-65-92(34-45-131(117)190)150-183-82-101(83-184-150)102-84-185-151(186-85-102)96-28-39-111-110-38-27-95(148-179-58-15-59-180-148)69-134(110)192(135(111)70-96)141-74-98(104-17-2-6-21-122(104)153(158,159)160)73-140(120(141)79-166)191-132-67-93(146-175-54-13-55-176-146)25-36-108(132)109-37-26-94(68-133(109)191)147-177-56-14-57-178-147/h1-76,80-85H
InChIKeyIIFATHTVIQOBGP-UHFFFAOYSA-N
XLogP35.85
TPSA358.75 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002509.53
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 137386454) is 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2ccc(-c3cnc(-c4ccc5c(c4)c4cc(-c6ncccn6)ccc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccc(-c7ncccn7)cc6c6cc(-c7ncc(-c8cnc(-c9ccc%10c%11ccc(-c%12ncccn%12)cc%11n(-c%11cc(-c%12ccccc%12C(F)(F)F)cc(-n%12c%13cc(-c%14ncccn%14)ccc%13c%13ccc(-c%14ncccn%14)cc%13%12)c%11C#N)c%10c9)nc8)cn7)ccc65)c4C#N)nc3)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is IIFATHTVIQOBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H82F9N29/c155-152(156,157)121-20-5-1-16-103(121)97-71-138(189-128-42-31-89(144-171-50-11-51-172-144)62-114(128)116-64-91(33-44-130(116)189)149-181-80-100(81-182-149)86-24-35-105(123(66-86)154(161,162)163)99-75-136(187-124-22-7-3-18-106(124)112-60-87(29-40-126(112)187)142-167-46-9-47-168-142)118(77-164)137(76-99)188-125-23-8-4-19-107(125)113-61-88(30-41-127(113)188)143-169-48-10-49-170-143)119(78-165)139(72-97)190-129-43-32-90(145-173-52-12-53-174-145)63-115(129)117-65-92(34-45-131(117)190)150-183-82-101(83-184-150)102-84-185-151(186-85-102)96-28-39-111-110-38-27-95(148-179-58-15-59-180-148)69-134(110)192(135(111)70-96)141-74-98(104-17-2-6-21-122(104)153(158,159)160)73-140(120(141)79-166)191-132-67-93(146-175-54-13-55-176-146)25-36-108(132)109-37-26-94(68-133(109)191)147-177-56-14-57-178-147/h1-76,80-85H.
What are the key properties of 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 2509.53 g/mol, XLogP of 35.85, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[9-[2-cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 137386454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).