17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C85H58F2N4S — CID 155467285

IUPAC17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESC=Cc1c(/C=C\C)n(-c2ccc(F)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(F)cc6)cc5c5nc6c(-c7cccc8c7-c7ccccc7C8(C)C)sc(-c7cccc8c7-c7ccccc7C8(C)C)c6nc5c4c3)cc12
InChIInChI=1S/C85H58F2N4S/c1-7-17-72-56(8-2)64-44-50(30-42-74(64)90(72)54-36-32-52(86)33-37-54)48-28-40-57-58-41-29-49(51-31-43-75-65(45-51)59-18-11-14-27-73(59)91(75)55-38-34-53(87)35-39-55)47-67(58)79-78(66(57)46-48)88-80-81(89-79)83(63-22-16-26-71-77(63)61-20-10-13-24-69(61)85(71,5)6)92-82(80)62-21-15-25-70-76(62)60-19-9-12-23-68(60)84(70,3)4/h7-47H,2H2,1,3-6H3/b17-7-
InChIKeyNJEPWCASMHHEEW-IDUWFGFVSA-N
MW1205.49 g/mol
LogP23.43
Rot. Bonds8

About 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155467285) has the molecular formula C85H58F2N4S and a molecular weight of 1205.49 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155467285
Molecular FormulaC85H58F2N4S
Molecular Weight1205.49 g/mol
Exact Mass1204.44
IUPAC Name17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESC=Cc1c(/C=C\C)n(-c2ccc(F)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(F)cc6)cc5c5nc6c(-c7cccc8c7-c7ccccc7C8(C)C)sc(-c7cccc8c7-c7ccccc7C8(C)C)c6nc5c4c3)cc12
InChIInChI=1S/C85H58F2N4S/c1-7-17-72-56(8-2)64-44-50(30-42-74(64)90(72)54-36-32-52(86)33-37-54)48-28-40-57-58-41-29-49(51-31-43-75-65(45-51)59-18-11-14-27-73(59)91(75)55-38-34-53(87)35-39-55)47-67(58)79-78(66(57)46-48)88-80-81(89-79)83(63-22-16-26-71-77(63)61-20-10-13-24-69(61)85(71,5)6)92-82(80)62-21-15-25-70-76(62)60-19-9-12-23-68(60)84(70,3)4/h7-47H,2H2,1,3-6H3/b17-7-
InChIKeyNJEPWCASMHHEEW-IDUWFGFVSA-N
XLogP23.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.49
LogP ≤ 523.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155467285) is 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is C=Cc1c(/C=C\C)n(-c2ccc(F)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(F)cc6)cc5c5nc6c(-c7cccc8c7-c7ccccc7C8(C)C)sc(-c7cccc8c7-c7ccccc7C8(C)C)c6nc5c4c3)cc12.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is NJEPWCASMHHEEW-IDUWFGFVSA-N. The full InChI is InChI=1S/C85H58F2N4S/c1-7-17-72-56(8-2)64-44-50(30-42-74(64)90(72)54-36-32-52(86)33-37-54)48-28-40-57-58-41-29-49(51-31-43-75-65(45-51)59-18-11-14-27-73(59)91(75)55-38-34-53(87)35-39-55)47-67(58)79-78(66(57)46-48)88-80-81(89-79)83(63-22-16-26-71-77(63)61-20-10-13-24-69(61)85(71,5)6)92-82(80)62-21-15-25-70-76(62)60-19-9-12-23-68(60)84(70,3)4/h7-47H,2H2,1,3-6H3/b17-7-.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1205.49 g/mol, XLogP of 23.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).