3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C56H42N16 — CID 134292596

IUPAC3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2-c2ccncc2)n1
InChIInChI=1S/C56H42N16/c1-28-59-29(2)64-53(63-28)38-9-13-46-42(23-38)43-24-39(54-65-30(3)60-31(4)66-54)10-14-47(43)71(46)50-21-36(27-57)22-51(52(50)37-17-19-58-20-18-37)72-48-15-11-40(55-67-32(5)61-33(6)68-55)25-44(48)45-26-41(12-16-49(45)72)56-69-34(7)62-35(8)70-56/h9-26H,1-8H3
InChIKeyHVKRZSHDWBDERC-UHFFFAOYSA-N
MW939.06 g/mol
LogP10.69
Rot. Bonds7

About 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134292596) has the molecular formula C56H42N16 and a molecular weight of 939.06 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134292596
Molecular FormulaC56H42N16
Molecular Weight939.06 g/mol
Exact Mass938.38
IUPAC Name3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2-c2ccncc2)n1
InChIInChI=1S/C56H42N16/c1-28-59-29(2)64-53(63-28)38-9-13-46-42(23-38)43-24-39(54-65-30(3)60-31(4)66-54)10-14-47(43)71(46)50-21-36(27-57)22-51(52(50)37-17-19-58-20-18-37)72-48-15-11-40(55-67-32(5)61-33(6)68-55)25-44(48)45-26-41(12-16-49(45)72)56-69-34(7)62-35(8)70-56/h9-26H,1-8H3
InChIKeyHVKRZSHDWBDERC-UHFFFAOYSA-N
XLogP10.69
TPSA201.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.06
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134292596) is 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2-c2ccncc2)n1.
What is the InChIKey of 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is HVKRZSHDWBDERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N16/c1-28-59-29(2)64-53(63-28)38-9-13-46-42(23-38)43-24-39(54-65-30(3)60-31(4)66-54)10-14-47(43)71(46)50-21-36(27-57)22-51(52(50)37-17-19-58-20-18-37)72-48-15-11-40(55-67-32(5)61-33(6)68-55)25-44(48)45-26-41(12-16-49(45)72)56-69-34(7)62-35(8)70-56/h9-26H,1-8H3.
What are the key properties of 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 939.06 g/mol, XLogP of 10.69, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).