9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C74H42F6N12 — CID 58731988

IUPAC9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESFC(F)(F)c1ccc(-c2ncc3c(n2)-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-c2cnc(-c4ccc(C(F)(F)F)cc4)nc2-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-3)cc1
InChIInChI=1S/C74H42F6N12/c75-73(76,77)45-29-25-43(26-30-45)71-89-41-47-57-59(49-17-1-9-33-81-49)61(51-19-3-11-35-83-51)63(53-21-5-13-37-85-53)65(55-23-7-15-39-87-55)67(57)70-48(42-90-72(92-70)44-27-31-46(32-28-44)74(78,79)80)58-60(50-18-2-10-34-82-50)62(52-20-4-12-36-84-52)64(54-22-6-14-38-86-54)66(68(58)69(47)91-71)56-24-8-16-40-88-56/h1-42H/b57-47-,58-48-,69-68-,70-67-
InChIKeyBVBRHQKSPNJFKI-OCDULANUSA-N
MW1213.22 g/mol
LogP18.12
Rot. Bonds10

About 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 58731988) has the molecular formula C74H42F6N12 and a molecular weight of 1213.22 g/mol. Its IUPAC name is 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
PubChem CID58731988
Molecular FormulaC74H42F6N12
Molecular Weight1213.22 g/mol
Exact Mass1212.36
IUPAC Name9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESFC(F)(F)c1ccc(-c2ncc3c(n2)-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-c2cnc(-c4ccc(C(F)(F)F)cc4)nc2-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-3)cc1
InChIInChI=1S/C74H42F6N12/c75-73(76,77)45-29-25-43(26-30-45)71-89-41-47-57-59(49-17-1-9-33-81-49)61(51-19-3-11-35-83-51)63(53-21-5-13-37-85-53)65(55-23-7-15-39-87-55)67(57)70-48(42-90-72(92-70)44-27-31-46(32-28-44)74(78,79)80)58-60(50-18-2-10-34-82-50)62(52-20-4-12-36-84-52)64(54-22-6-14-38-86-54)66(68(58)69(47)91-71)56-24-8-16-40-88-56/h1-42H/b57-47-,58-48-,69-68-,70-67-
InChIKeyBVBRHQKSPNJFKI-OCDULANUSA-N
XLogP18.12
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.22
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 58731988) is 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is FC(F)(F)c1ccc(-c2ncc3c(n2)-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-c2cnc(-c4ccc(C(F)(F)F)cc4)nc2-c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)c2-3)cc1.
What is the InChIKey of 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is BVBRHQKSPNJFKI-OCDULANUSA-N. The full InChI is InChI=1S/C74H42F6N12/c75-73(76,77)45-29-25-43(26-30-45)71-89-41-47-57-59(49-17-1-9-33-81-49)61(51-19-3-11-35-83-51)63(53-21-5-13-37-85-53)65(55-23-7-15-39-87-55)67(57)70-48(42-90-72(92-70)44-27-31-46(32-28-44)74(78,79)80)58-60(50-18-2-10-34-82-50)62(52-20-4-12-36-84-52)64(54-22-6-14-38-86-54)66(68(58)69(47)91-71)56-24-8-16-40-88-56/h1-42H/b57-47-,58-48-,69-68-,70-67-.
What are the key properties of 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 1213.22 g/mol, XLogP of 18.12, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,21,22,23,24-octapyridin-2-yl-4,16-bis[4-(trifluoromethyl)phenyl]-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 58731988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).