14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C71H43F6N3S2 — CID 139552823

IUPAC14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC(C)(c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2cccc(C(F)(F)F)c2)cc(-c2cccc(C(F)(F)F)c2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43F6N3S2/c1-69(2,80-54-29-11-3-21-44(54)45-22-4-12-30-55(45)80)66-67(78-52-27-9-5-23-46(52)62-56(78)33-35-60-64(62)48-25-7-13-31-58(48)81-60)50(40-17-15-19-42(37-40)70(72,73)74)39-51(41-18-16-20-43(38-41)71(75,76)77)68(66)79-53-28-10-6-24-47(53)63-57(79)34-36-61-65(63)49-26-8-14-32-59(49)82-61/h3-39H,1-2H3
InChIKeyOXJYKMBVBPOYPP-UHFFFAOYSA-N
MW1116.27 g/mol
LogP21.88
Rot. Bonds6

About 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 139552823) has the molecular formula C71H43F6N3S2 and a molecular weight of 1116.27 g/mol. Its IUPAC name is 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID139552823
Molecular FormulaC71H43F6N3S2
Molecular Weight1116.27 g/mol
Exact Mass1115.28
IUPAC Name14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC(C)(c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2cccc(C(F)(F)F)c2)cc(-c2cccc(C(F)(F)F)c2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43F6N3S2/c1-69(2,80-54-29-11-3-21-44(54)45-22-4-12-30-55(45)80)66-67(78-52-27-9-5-23-46(52)62-56(78)33-35-60-64(62)48-25-7-13-31-58(48)81-60)50(40-17-15-19-42(37-40)70(72,73)74)39-51(41-18-16-20-43(38-41)71(75,76)77)68(66)79-53-28-10-6-24-47(53)63-57(79)34-36-61-65(63)49-26-8-14-32-59(49)82-61/h3-39H,1-2H3
InChIKeyOXJYKMBVBPOYPP-UHFFFAOYSA-N
XLogP21.88
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.27
LogP ≤ 521.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 139552823) is 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC(C)(c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2cccc(C(F)(F)F)c2)cc(-c2cccc(C(F)(F)F)c2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13)n1c2ccccc2c2ccccc21.
What is the InChIKey of 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is OXJYKMBVBPOYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43F6N3S2/c1-69(2,80-54-29-11-3-21-44(54)45-22-4-12-30-55(45)80)66-67(78-52-27-9-5-23-46(52)62-56(78)33-35-60-64(62)48-25-7-13-31-58(48)81-60)50(40-17-15-19-42(37-40)70(72,73)74)39-51(41-18-16-20-43(38-41)71(75,76)77)68(66)79-53-28-10-6-24-47(53)63-57(79)34-36-61-65(63)49-26-8-14-32-59(49)82-61/h3-39H,1-2H3.
What are the key properties of 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1116.27 g/mol, XLogP of 21.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(2-carbazol-9-ylpropan-2-yl)-3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 139552823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).