3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile

C58H45N15 — CID 161450405

IUPAC3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4ccc(-c5cccc(C#N)c5)c(-n5c6cc(-c7nc(C)nc(C)n7)ccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4C)c3c2)n1
InChIInChI=1S/C58H45N15/c1-29-49(72-50-24-40(55-64-30(2)60-31(3)65-55)13-17-45(50)46-18-14-41(25-51(46)72)56-66-32(4)61-33(5)67-56)22-21-44(39-12-10-11-38(23-39)28-59)54(29)73-52-26-42(57-68-34(6)62-35(7)69-57)15-19-47(52)48-20-16-43(27-53(48)73)58-70-36(8)63-37(9)71-58/h10-27H,1-9H3
InChIKeyDSVVKTCIPNGPGV-UHFFFAOYSA-N
MW952.10 g/mol
LogP11.60
Rot. Bonds7

About 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile

3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile (PubChem CID 161450405) has the molecular formula C58H45N15 and a molecular weight of 952.10 g/mol. Its IUPAC name is 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
PubChem CID161450405
Molecular FormulaC58H45N15
Molecular Weight952.10 g/mol
Exact Mass951.40
IUPAC Name3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4ccc(-c5cccc(C#N)c5)c(-n5c6cc(-c7nc(C)nc(C)n7)ccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4C)c3c2)n1
InChIInChI=1S/C58H45N15/c1-29-49(72-50-24-40(55-64-30(2)60-31(3)65-55)13-17-45(50)46-18-14-41(25-51(46)72)56-66-32(4)61-33(5)67-56)22-21-44(39-12-10-11-38(23-39)28-59)54(29)73-52-26-42(57-68-34(6)62-35(7)69-57)15-19-47(52)48-20-16-43(27-53(48)73)58-70-36(8)63-37(9)71-58/h10-27H,1-9H3
InChIKeyDSVVKTCIPNGPGV-UHFFFAOYSA-N
XLogP11.60
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476167
3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377610
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
CID 157387671
4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508087
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476186
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421194
3-[7-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421475
3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137420936
3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508080
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421286
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508047

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile (CID 161450405) is 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4ccc(-c5cccc(C#N)c5)c(-n5c6cc(-c7nc(C)nc(C)n7)ccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4C)c3c2)n1.
What is the InChIKey of 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile?
The InChIKey is DSVVKTCIPNGPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N15/c1-29-49(72-50-24-40(55-64-30(2)60-31(3)65-55)13-17-45(50)46-18-14-41(25-51(46)72)56-66-32(4)61-33(5)67-56)22-21-44(39-12-10-11-38(23-39)28-59)54(29)73-52-26-42(57-68-34(6)62-35(7)69-57)15-19-47(52)48-20-16-43(27-53(48)73)58-70-36(8)63-37(9)71-58/h10-27H,1-9H3.
What are the key properties of 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile?
3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile has a molecular weight of 952.10 g/mol, XLogP of 11.60, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile is sourced from PubChem (CID 161450405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).