3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C57H43F3N16 — CID 146394107

IUPAC3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(C)nc(C2=Cc3c(n(-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7nc(C)nc(C)n7)cc6c6cc(-c7nc(C)nc(C)n7)ccc65)cn4)c4ccc(-c5nc(C)nc(C)n5)cc34)CC2)n1
InChIInChI=1S/C57H43F3N16/c1-27-63-28(2)68-53(67-27)36-9-13-47-43(20-36)44-21-37(54-69-29(3)64-30(4)70-54)10-14-48(44)75(47)51-26-62-52(24-42(51)40-17-35(25-61)18-41(19-40)57(58,59)60)76-49-15-11-38(55-71-31(5)65-32(6)72-55)22-45(49)46-23-39(12-16-50(46)76)56-73-33(7)66-34(8)74-56/h9-11,13-15,17-24,26H,12,16H2,1-8H3
InChIKeyRPMYVVDJKVPORI-UHFFFAOYSA-N
MW1009.08 g/mol
LogP11.38
Rot. Bonds7

About 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146394107) has the molecular formula C57H43F3N16 and a molecular weight of 1009.08 g/mol. Its IUPAC name is 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146394107
Molecular FormulaC57H43F3N16
Molecular Weight1009.08 g/mol
Exact Mass1008.38
IUPAC Name3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(C)nc(C2=Cc3c(n(-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7nc(C)nc(C)n7)cc6c6cc(-c7nc(C)nc(C)n7)ccc65)cn4)c4ccc(-c5nc(C)nc(C)n5)cc34)CC2)n1
InChIInChI=1S/C57H43F3N16/c1-27-63-28(2)68-53(67-27)36-9-13-47-43(20-36)44-21-37(54-69-29(3)64-30(4)70-54)10-14-48(44)75(47)51-26-62-52(24-42(51)40-17-35(25-61)18-41(19-40)57(58,59)60)76-49-15-11-38(55-71-31(5)65-32(6)72-55)22-45(49)46-23-39(12-16-50(46)76)56-73-33(7)66-34(8)74-56/h9-11,13-15,17-24,26H,12,16H2,1-8H3
InChIKeyRPMYVVDJKVPORI-UHFFFAOYSA-N
XLogP11.38
TPSA201.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.08
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146394107) is 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is Cc1nc(C)nc(C2=Cc3c(n(-c4cc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccc(-c7nc(C)nc(C)n7)cc6c6cc(-c7nc(C)nc(C)n7)ccc65)cn4)c4ccc(-c5nc(C)nc(C)n5)cc34)CC2)n1.
What is the InChIKey of 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is RPMYVVDJKVPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43F3N16/c1-27-63-28(2)68-53(67-27)36-9-13-47-43(20-36)44-21-37(54-69-29(3)64-30(4)70-54)10-14-48(44)75(47)51-26-62-52(24-42(51)40-17-35(25-61)18-41(19-40)57(58,59)60)76-49-15-11-38(55-71-31(5)65-32(6)72-55)22-45(49)46-23-39(12-16-50(46)76)56-73-33(7)66-34(8)74-56/h9-11,13-15,17-24,26H,12,16H2,1-8H3.
What are the key properties of 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1009.08 g/mol, XLogP of 11.38, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,2-dihydrocarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146394107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).