14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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

C84H56F2N4S2 — CID 139552772

IUPAC14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-63-31-15-5-21-53(63)54-22-6-16-32-64(54)89)79-73(49-37-41-51(85)42-38-49)81(87-61-29-13-9-25-57(61)75-67(87)45-47-71-77(75)59-27-11-19-35-69(59)91-71)80(84(3,4)90-65-33-17-7-23-55(65)56-24-8-18-34-66(56)90)82(74(79)50-39-43-52(86)44-40-50)88-62-30-14-10-26-58(62)76-68(88)46-48-72-78(76)60-28-12-20-36-70(60)92-72/h5-48H,1-4H3
InChIKeyDQYXUHZYOCVUJD-UHFFFAOYSA-N
MW1223.53 g/mol
LogP24.01
Rot. Bonds8

About 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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 139552772) has the molecular formula C84H56F2N4S2 and a molecular weight of 1223.53 g/mol. Its IUPAC name is 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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 CID139552772
Molecular FormulaC84H56F2N4S2
Molecular Weight1223.53 g/mol
Exact Mass1222.39
IUPAC Name14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-63-31-15-5-21-53(63)54-22-6-16-32-64(54)89)79-73(49-37-41-51(85)42-38-49)81(87-61-29-13-9-25-57(61)75-67(87)45-47-71-77(75)59-27-11-19-35-69(59)91-71)80(84(3,4)90-65-33-17-7-23-55(65)56-24-8-18-34-66(56)90)82(74(79)50-39-43-52(86)44-40-50)88-62-30-14-10-26-58(62)76-68(88)46-48-72-78(76)60-28-12-20-36-70(60)92-72/h5-48H,1-4H3
InChIKeyDQYXUHZYOCVUJD-UHFFFAOYSA-N
XLogP24.01
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.53
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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 139552772) is 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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 DQYXUHZYOCVUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N4S2/c1-83(2,89-63-31-15-5-21-53(63)54-22-6-16-32-64(54)89)79-73(49-37-41-51(85)42-38-49)81(87-61-29-13-9-25-57(61)75-67(87)45-47-71-77(75)59-27-11-19-35-69(59)91-71)80(84(3,4)90-65-33-17-7-23-55(65)56-24-8-18-34-66(56)90)82(74(79)50-39-43-52(86)44-40-50)88-62-30-14-10-26-58(62)76-68(88)46-48-72-78(76)60-28-12-20-36-70(60)92-72/h5-48H,1-4H3.
What are the key properties of 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)-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)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)-4,6-bis(4-fluorophenyl)-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)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 1223.53 g/mol, XLogP of 24.01, 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)-4,6-bis(4-fluorophenyl)-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)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 139552772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).