5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

C58H35F2N5 — CID 163435807

IUPAC5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35F2N5/c59-39-29-24-36(25-30-39)47-35-48(37-26-31-40(60)32-27-37)62-58(61-47)38-28-33-51-46(34-38)54-56-52(45-21-11-13-23-50(45)64(56)42-16-6-2-7-17-42)55-53(57(54)65(51)43-18-8-3-9-19-43)44-20-10-12-22-49(44)63(55)41-14-4-1-5-15-41/h1-35H
InChIKeyQZELITBSDZOBNL-UHFFFAOYSA-N
MW839.95 g/mol
LogP15.05
Rot. Bonds6

About 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 163435807) has the molecular formula C58H35F2N5 and a molecular weight of 839.95 g/mol. Its IUPAC name is 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

Compound Name5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
PubChem CID163435807
Molecular FormulaC58H35F2N5
Molecular Weight839.95 g/mol
Exact Mass839.29
IUPAC Name5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35F2N5/c59-39-29-24-36(25-30-39)47-35-48(37-26-31-40(60)32-27-37)62-58(61-47)38-28-33-51-46(34-38)54-56-52(45-21-11-13-23-50(45)64(56)42-16-6-2-7-17-42)55-53(57(54)65(51)43-18-8-3-9-19-43)44-20-10-12-22-49(44)63(55)41-14-4-1-5-15-41/h1-35H
InChIKeyQZELITBSDZOBNL-UHFFFAOYSA-N
XLogP15.05
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 163546560
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
CID 138649778
12-(4-phenylphenyl)-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 155240814
2-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 157419246
9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227811
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158955537
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 163838066
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[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-dodecaene
CID 118635349
24-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,13,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836782

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?
The IUPAC name of 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (CID 163435807) is 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.
What is the SMILES notation for 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?
The canonical SMILES for 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is Fc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?
The InChIKey is QZELITBSDZOBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35F2N5/c59-39-29-24-36(25-30-39)47-35-48(37-26-31-40(60)32-27-37)62-58(61-47)38-28-33-51-46(34-38)54-56-52(45-21-11-13-23-50(45)64(56)42-16-6-2-7-17-42)55-53(57(54)65(51)43-18-8-3-9-19-43)44-20-10-12-22-49(44)63(55)41-14-4-1-5-15-41/h1-35H.
What are the key properties of 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?
5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 839.95 g/mol, XLogP of 15.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 163435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).