9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C87H54N12 — CID 135227811

IUPAC9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c54)cc3)n2)cc1
InChIInChI=1S/C87H54N12/c1-7-25-55(26-8-1)79-88-80(56-27-9-2-10-28-56)92-85(91-79)61-43-49-64(50-44-61)97-70-40-22-19-37-67(70)73-76(97)74-68-38-20-23-41-71(68)98(65-51-45-62(46-52-65)86-93-81(57-29-11-3-12-30-57)89-82(94-86)58-31-13-4-14-32-58)78(74)75-69-39-21-24-42-72(69)99(77(73)75)66-53-47-63(48-54-66)87-95-83(59-33-15-5-16-34-59)90-84(96-87)60-35-17-6-18-36-60/h1-54H
InChIKeyNTTZUQGUSBUIGV-UHFFFAOYSA-N
MW1267.47 g/mol
LogP20.54
Rot. Bonds12

About 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 135227811) has the molecular formula C87H54N12 and a molecular weight of 1267.47 g/mol. Its IUPAC name is 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID135227811
Molecular FormulaC87H54N12
Molecular Weight1267.47 g/mol
Exact Mass1266.46
IUPAC Name9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c54)cc3)n2)cc1
InChIInChI=1S/C87H54N12/c1-7-25-55(26-8-1)79-88-80(56-27-9-2-10-28-56)92-85(91-79)61-43-49-64(50-44-61)97-70-40-22-19-37-67(70)73-76(97)74-68-38-20-23-41-71(68)98(65-51-45-62(46-52-65)86-93-81(57-29-11-3-12-30-57)89-82(94-86)58-31-13-4-14-32-58)78(74)75-69-39-21-24-42-72(69)99(77(73)75)66-53-47-63(48-54-66)87-95-83(59-33-15-5-16-34-59)90-84(96-87)60-35-17-6-18-36-60/h1-54H
InChIKeyNTTZUQGUSBUIGV-UHFFFAOYSA-N
XLogP20.54
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.47
LogP ≤ 520.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118502129
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 163546560
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 58142309
9-[2-carbazol-9-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 156577587
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
CID 126628134
9-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 122425259
9-[4-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 59779621
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126628160
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,20-diphenyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064411
6-phenyl-7-[4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]indolo[2,3-c]quinoline
CID 156551716

Frequently Asked Questions

What is the IUPAC name of 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 135227811) is 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c4c4c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c54)cc3)n2)cc1.
What is the InChIKey of 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is NTTZUQGUSBUIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H54N12/c1-7-25-55(26-8-1)79-88-80(56-27-9-2-10-28-56)92-85(91-79)61-43-49-64(50-44-61)97-70-40-22-19-37-67(70)73-76(97)74-68-38-20-23-41-71(68)98(65-51-45-62(46-52-65)86-93-81(57-29-11-3-12-30-57)89-82(94-86)58-31-13-4-14-32-58)78(74)75-69-39-21-24-42-72(69)99(77(73)75)66-53-47-63(48-54-66)87-95-83(59-33-15-5-16-34-59)90-84(96-87)60-35-17-6-18-36-60/h1-54H.
What are the key properties of 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 1267.47 g/mol, XLogP of 20.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 135227811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).