14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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 139552880

IUPAC14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-63-39-19-7-25-49(63)50-26-8-20-40-64(50)89)79-77(53-29-5-15-35-59(53)85)81(87-61-37-17-11-31-55(61)73-67(87)45-47-71-75(73)57-33-13-23-43-69(57)91-71)80(84(3,4)90-65-41-21-9-27-51(65)52-28-10-22-42-66(52)90)82(78(79)54-30-6-16-36-60(54)86)88-62-38-18-12-32-56(62)74-68(88)46-48-72-76(74)58-34-14-24-44-70(58)92-72/h5-48H,1-4H3
InChIKeyTVSMWOQTPNKFBN-UHFFFAOYSA-N
MW1223.53 g/mol
LogP24.01
Rot. Bonds8

About 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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(2-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 139552880) 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(2-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(2-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 CID139552880
Molecular FormulaC84H56F2N4S2
Molecular Weight1223.53 g/mol
Exact Mass1222.39
IUPAC Name14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-63-39-19-7-25-49(63)50-26-8-20-40-64(50)89)79-77(53-29-5-15-35-59(53)85)81(87-61-37-17-11-31-55(61)73-67(87)45-47-71-75(73)57-33-13-23-43-69(57)91-71)80(84(3,4)90-65-41-21-9-27-51(65)52-28-10-22-42-66(52)90)82(78(79)54-30-6-16-36-60(54)86)88-62-38-18-12-32-56(62)74-68(88)46-48-72-76(74)58-34-14-24-44-70(58)92-72/h5-48H,1-4H3
InChIKeyTVSMWOQTPNKFBN-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(2-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(2-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(2-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 139552880) is 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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(2-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(2-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(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1F)n1c2ccccc2c2ccccc21.
What is the InChIKey of 14-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-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 TVSMWOQTPNKFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N4S2/c1-83(2,89-63-39-19-7-25-49(63)50-26-8-20-40-64(50)89)79-77(53-29-5-15-35-59(53)85)81(87-61-37-17-11-31-55(61)73-67(87)45-47-71-75(73)57-33-13-23-43-69(57)91-71)80(84(3,4)90-65-41-21-9-27-51(65)52-28-10-22-42-66(52)90)82(78(79)54-30-6-16-36-60(54)86)88-62-38-18-12-32-56(62)74-68(88)46-48-72-76(74)58-34-14-24-44-70(58)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(2-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(2-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(2-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 139552880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).