9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C79H49F3N6 — CID 165061620

IUPAC9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESCc1cccc(-c2c(-c3cccc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C79H49F3N6/c1-48-22-19-23-49(46-48)70-71(50-24-20-25-51(47-50)79(80,81)82)76(86-63-37-14-7-30-55(63)56-31-8-15-38-64(56)86)78(88-67-41-18-11-34-59(67)60-43-44-68-72(74(60)88)73-69(42-21-45-83-73)84(68)52-26-3-2-4-27-52)77(87-65-39-16-9-32-57(65)58-33-10-17-40-66(58)87)75(70)85-61-35-12-5-28-53(61)54-29-6-13-36-62(54)85/h2-47H,1H3
InChIKeyRWHMCSZTARUDAK-UHFFFAOYSA-N
MW1139.30 g/mol
LogP21.23
Rot. Bonds7

About 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 165061620) has the molecular formula C79H49F3N6 and a molecular weight of 1139.30 g/mol. Its IUPAC name is 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID165061620
Molecular FormulaC79H49F3N6
Molecular Weight1139.30 g/mol
Exact Mass1138.40
IUPAC Name9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESCc1cccc(-c2c(-c3cccc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C79H49F3N6/c1-48-22-19-23-49(46-48)70-71(50-24-20-25-51(47-50)79(80,81)82)76(86-63-37-14-7-30-55(63)56-31-8-15-38-64(56)86)78(88-67-41-18-11-34-59(67)60-43-44-68-72(74(60)88)73-69(42-21-45-83-73)84(68)52-26-3-2-4-27-52)77(87-65-39-16-9-32-57(65)58-33-10-17-40-66(58)87)75(70)85-61-35-12-5-28-53(61)54-29-6-13-36-62(54)85/h2-47H,1H3
InChIKeyRWHMCSZTARUDAK-UHFFFAOYSA-N
XLogP21.23
TPSA37.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.30
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 165061620) is 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is Cc1cccc(-c2c(-c3cccc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is RWHMCSZTARUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H49F3N6/c1-48-22-19-23-49(46-48)70-71(50-24-20-25-51(47-50)79(80,81)82)76(86-63-37-14-7-30-55(63)56-31-8-15-38-64(56)86)78(88-67-41-18-11-34-59(67)60-43-44-68-72(74(60)88)73-69(42-21-45-83-73)84(68)52-26-3-2-4-27-52)77(87-65-39-16-9-32-57(65)58-33-10-17-40-66(58)87)75(70)85-61-35-12-5-28-53(61)54-29-6-13-36-62(54)85/h2-47H,1H3.
What are the key properties of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 1139.30 g/mol, XLogP of 21.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-4-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 165061620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).