9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene

C84H44N8OS — CID 129128093

IUPAC9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1cc(-c2ccc3c(c2)c2nc4c5oc6ccccc6c5ccc4n2c2c4ccccc4n(-c4ccc5c6c(cccc46)-c4ccccc4-5)c32)cc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5ccc6sc7ccccc7c6c5n34)nc3ccccc23)c1
InChIInChI=1S/C84H44N8OS/c1-2-20-49-48(19-1)51-28-16-29-58-67(40-37-52(49)72(51)58)89-65-31-11-6-25-59(65)78-76(89)54-36-35-46(44-62(54)83-87-75-68(90(78)83)41-38-55-50-21-8-13-33-69(50)93-81(55)75)45-17-15-18-47(43-45)74-57-24-5-10-30-63(57)86-84(88-74)91-66-32-12-7-26-60(66)79-77(91)53-22-3-4-23-56(53)82-85-64-39-42-71-73(80(64)92(79)82)61-27-9-14-34-70(61)94-71/h1-44H
InChIKeyAFJGXWZMCZADGO-UHFFFAOYSA-N
MW1213.40 g/mol
LogP22.13
Rot. Bonds4

About 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene

9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene (PubChem CID 129128093) has the molecular formula C84H44N8OS and a molecular weight of 1213.40 g/mol. Its IUPAC name is 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene.

Molecular Properties

Compound Name9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene
PubChem CID129128093
Molecular FormulaC84H44N8OS
Molecular Weight1213.40 g/mol
Exact Mass1212.34
IUPAC Name9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1cc(-c2ccc3c(c2)c2nc4c5oc6ccccc6c5ccc4n2c2c4ccccc4n(-c4ccc5c6c(cccc46)-c4ccccc4-5)c32)cc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5ccc6sc7ccccc7c6c5n34)nc3ccccc23)c1
InChIInChI=1S/C84H44N8OS/c1-2-20-49-48(19-1)51-28-16-29-58-67(40-37-52(49)72(51)58)89-65-31-11-6-25-59(65)78-76(89)54-36-35-46(44-62(54)83-87-75-68(90(78)83)41-38-55-50-21-8-13-33-69(50)93-81(55)75)45-17-15-18-47(43-45)74-57-24-5-10-30-63(57)86-84(88-74)91-66-32-12-7-26-60(66)79-77(91)53-22-3-4-23-56(53)82-85-64-39-42-71-73(80(64)92(79)82)61-27-9-14-34-70(61)94-71/h1-44H
InChIKeyAFJGXWZMCZADGO-UHFFFAOYSA-N
XLogP22.13
TPSA83.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.40
LogP ≤ 522.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene?
The IUPAC name of 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene (CID 129128093) is 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene.
What is the SMILES notation for 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene?
The canonical SMILES for 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene is c1cc(-c2ccc3c(c2)c2nc4c5oc6ccccc6c5ccc4n2c2c4ccccc4n(-c4ccc5c6c(cccc46)-c4ccccc4-5)c32)cc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5ccc6sc7ccccc7c6c5n34)nc3ccccc23)c1.
What is the InChIKey of 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene?
The InChIKey is AFJGXWZMCZADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H44N8OS/c1-2-20-49-48(19-1)51-28-16-29-58-67(40-37-52(49)72(51)58)89-65-31-11-6-25-59(65)78-76(89)54-36-35-46(44-62(54)83-87-75-68(90(78)83)41-38-55-50-21-8-13-33-69(50)93-81(55)75)45-17-15-18-47(43-45)74-57-24-5-10-30-63(57)86-84(88-74)91-66-32-12-7-26-60(66)79-77(91)53-22-3-4-23-56(53)82-85-64-39-42-71-73(80(64)92(79)82)61-27-9-14-34-70(61)94-71/h1-44H.
What are the key properties of 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene?
9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene has a molecular weight of 1213.40 g/mol, XLogP of 22.13, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoranthen-3-yl-14-[3-[2-(23-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaen-9-yl)quinazolin-4-yl]phenyl]-21-oxa-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11(16),12,14,17,19(31),20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 129128093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).