14-[2,5-bis(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

C86H56F6N4S2 — CID 139552803

IUPAC14-[2,5-bis(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(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1cccc(C(F)(F)F)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C86H56F6N4S2/c1-83(2,95-63-37-15-5-27-53(63)54-28-6-16-38-64(54)95)79-73(49-23-21-25-51(47-49)85(87,88)89)81(93-61-35-13-9-31-57(61)75-67(93)43-45-71-77(75)59-33-11-19-41-69(59)97-71)80(84(3,4)96-65-39-17-7-29-55(65)56-30-8-18-40-66(56)96)82(74(79)50-24-22-26-52(48-50)86(90,91)92)94-62-36-14-10-32-58(62)76-68(94)44-46-72-78(76)60-34-12-20-42-70(60)98-72/h5-48H,1-4H3
InChIKeyZKJOCOOJLJCGOL-UHFFFAOYSA-N
MW1323.54 g/mol
LogP25.77
Rot. Bonds8

About 14-[2,5-bis(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-[2,5-bis(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 139552803) has the molecular formula C86H56F6N4S2 and a molecular weight of 1323.54 g/mol. Its IUPAC name is 14-[2,5-bis(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-[2,5-bis(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 CID139552803
Molecular FormulaC86H56F6N4S2
Molecular Weight1323.54 g/mol
Exact Mass1322.39
IUPAC Name14-[2,5-bis(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(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1cccc(C(F)(F)F)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C86H56F6N4S2/c1-83(2,95-63-37-15-5-27-53(63)54-28-6-16-38-64(54)95)79-73(49-23-21-25-51(47-49)85(87,88)89)81(93-61-35-13-9-31-57(61)75-67(93)43-45-71-77(75)59-33-11-19-41-69(59)97-71)80(84(3,4)96-65-39-17-7-29-55(65)56-30-8-18-40-66(56)96)82(74(79)50-24-22-26-52(48-50)86(90,91)92)94-62-36-14-10-32-58(62)76-68(94)44-46-72-78(76)60-34-12-20-42-70(60)98-72/h5-48H,1-4H3
InChIKeyZKJOCOOJLJCGOL-UHFFFAOYSA-N
XLogP25.77
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.54
LogP ≤ 525.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-[2,5-bis(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-[2,5-bis(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-[2,5-bis(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 139552803) is 14-[2,5-bis(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-[2,5-bis(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-[2,5-bis(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(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1cccc(C(F)(F)F)c1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 14-[2,5-bis(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 ZKJOCOOJLJCGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56F6N4S2/c1-83(2,95-63-37-15-5-27-53(63)54-28-6-16-38-64(54)95)79-73(49-23-21-25-51(47-49)85(87,88)89)81(93-61-35-13-9-31-57(61)75-67(93)43-45-71-77(75)59-33-11-19-41-69(59)97-71)80(84(3,4)96-65-39-17-7-29-55(65)56-30-8-18-40-66(56)96)82(74(79)50-24-22-26-52(48-50)86(90,91)92)94-62-36-14-10-32-58(62)76-68(94)44-46-72-78(76)60-34-12-20-42-70(60)98-72/h5-48H,1-4H3.
What are the key properties of 14-[2,5-bis(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-[2,5-bis(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 1323.54 g/mol, XLogP of 25.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2,5-bis(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 139552803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).