18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene

C91H49N19OS — CID 134232988

IUPAC18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5cnc6sc7c(c6n5)c5c6nccnc6n(-c6cccc8ccccc68)c5c5c7c6nccnc6n5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)nc(-n3c4ccncc4c4c5oc6ccncc6c5c5c6cnccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C91H49N19OS/c1-5-18-52(19-6-1)83-102-86(104-90(103-83)109-66-36-39-93-47-61(66)70-78(109)77-68(69-62-48-94-40-37-67(62)111-81(69)70)60-46-92-38-35-65(60)107(77)58-27-11-4-12-28-58)55-33-31-50(32-34-55)56-25-15-26-57(45-56)63-49-99-89-76(100-63)72-71-74-87(97-43-41-95-74)108(64-30-16-24-51-17-13-14-29-59(51)64)79(71)80-73(82(72)112-89)75-88(98-44-42-96-75)110(80)91-105-84(53-20-7-2-8-21-53)101-85(106-91)54-22-9-3-10-23-54/h1-49H
InChIKeyIIJKIFAIRGVTPV-UHFFFAOYSA-N
MW1456.59 g/mol
LogP20.42
Rot. Bonds10

About 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene

18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene (PubChem CID 134232988) has the molecular formula C91H49N19OS and a molecular weight of 1456.59 g/mol. Its IUPAC name is 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
PubChem CID134232988
Molecular FormulaC91H49N19OS
Molecular Weight1456.59 g/mol
Exact Mass1455.41
IUPAC Name18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5cnc6sc7c(c6n5)c5c6nccnc6n(-c6cccc8ccccc68)c5c5c7c6nccnc6n5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)nc(-n3c4ccncc4c4c5oc6ccncc6c5c5c6cnccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C91H49N19OS/c1-5-18-52(19-6-1)83-102-86(104-90(103-83)109-66-36-39-93-47-61(66)70-78(109)77-68(69-62-48-94-40-37-67(62)111-81(69)70)60-46-92-38-35-65(60)107(77)58-27-11-4-12-28-58)55-33-31-50(32-34-55)56-25-15-26-57(45-56)63-49-99-89-76(100-63)72-71-74-87(97-43-41-95-74)108(64-30-16-24-51-17-13-14-29-59(51)64)79(71)80-73(82(72)112-89)75-88(98-44-42-96-75)110(80)91-105-84(53-20-7-2-8-21-53)101-85(106-91)54-22-9-3-10-23-54/h1-49H
InChIKeyIIJKIFAIRGVTPV-UHFFFAOYSA-N
XLogP20.42
TPSA226.21 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.59
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The IUPAC name of 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene (CID 134232988) is 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene.
What is the SMILES notation for 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The canonical SMILES for 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5cnc6sc7c(c6n5)c5c6nccnc6n(-c6cccc8ccccc68)c5c5c7c6nccnc6n5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)nc(-n3c4ccncc4c4c5oc6ccncc6c5c5c6cnccc6n(-c6ccccc6)c5c43)n2)cc1.
What is the InChIKey of 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The InChIKey is IIJKIFAIRGVTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H49N19OS/c1-5-18-52(19-6-1)83-102-86(104-90(103-83)109-66-36-39-93-47-61(66)70-78(109)77-68(69-62-48-94-40-37-67(62)111-81(69)70)60-46-92-38-35-65(60)107(77)58-27-11-4-12-28-58)55-33-31-50(32-34-55)56-25-15-26-57(45-56)63-49-99-89-76(100-63)72-71-74-87(97-43-41-95-74)108(64-30-16-24-51-17-13-14-29-59(51)64)79(71)80-73(82(72)112-89)75-88(98-44-42-96-75)110(80)91-105-84(53-20-7-2-8-21-53)101-85(106-91)54-22-9-3-10-23-54/h1-49H.
What are the key properties of 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene has a molecular weight of 1456.59 g/mol, XLogP of 20.42, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[4-[3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-5-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-9-oxa-5,14,18,21,25-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene is sourced from PubChem (CID 134232988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).