9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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

C81H53F3N6 — CID 165050131

IUPAC9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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
SMILESCc1cc(C)cc(-c2c(-c3cc(C)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C81H53F3N6/c1-48-42-49(2)44-51(43-48)72-73(52-45-50(3)46-53(47-52)81(82,83)84)77(87-63-31-14-7-24-55(63)56-25-8-15-32-64(56)87)79(89-67-35-18-11-28-59(67)60-29-12-19-36-68(60)89)80(78(72)88-65-33-16-9-26-57(65)58-27-10-17-34-66(58)88)90-69-37-20-13-30-61(69)62-39-40-70-74(76(62)90)75-71(38-21-41-85-75)86(70)54-22-5-4-6-23-54/h4-47H,1-3H3
InChIKeyYADATXSIGLRQRG-UHFFFAOYSA-N
MW1167.35 g/mol
LogP21.85
Rot. Bonds7

About 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 165050131) has the molecular formula C81H53F3N6 and a molecular weight of 1167.35 g/mol. Its IUPAC name is 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 CID165050131
Molecular FormulaC81H53F3N6
Molecular Weight1167.35 g/mol
Exact Mass1166.43
IUPAC Name9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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
SMILESCc1cc(C)cc(-c2c(-c3cc(C)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C81H53F3N6/c1-48-42-49(2)44-51(43-48)72-73(52-45-50(3)46-53(47-52)81(82,83)84)77(87-63-31-14-7-24-55(63)56-25-8-15-32-64(56)87)79(89-67-35-18-11-28-59(67)60-29-12-19-36-68(60)89)80(78(72)88-65-33-16-9-26-57(65)58-27-10-17-34-66(58)88)90-69-37-20-13-30-61(69)62-39-40-70-74(76(62)90)75-71(38-21-41-85-75)86(70)54-22-5-4-6-23-54/h4-47H,1-3H3
InChIKeyYADATXSIGLRQRG-UHFFFAOYSA-N
XLogP21.85
TPSA37.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.35
LogP ≤ 521.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 165050131) is 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 Cc1cc(C)cc(-c2c(-c3cc(C)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c(c6ncccc6n5-c5ccccc5)c43)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 YADATXSIGLRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H53F3N6/c1-48-42-49(2)44-51(43-48)72-73(52-45-50(3)46-53(47-52)81(82,83)84)77(87-63-31-14-7-24-55(63)56-25-8-15-32-64(56)87)79(89-67-35-18-11-28-59(67)60-29-12-19-36-68(60)89)80(78(72)88-65-33-16-9-26-57(65)58-27-10-17-34-66(58)88)90-69-37-20-13-30-61(69)62-39-40-70-74(76(62)90)75-71(38-21-41-85-75)86(70)54-22-5-4-6-23-54/h4-47H,1-3H3.
What are the key properties of 9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 1167.35 g/mol, XLogP of 21.85, 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)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(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 165050131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).