6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene

C105H65N9OS — CID 134313226

IUPAC6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9CCO%11)c9ccccc9n%10-c9ccccc9)n8)c7)c46)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C105H65N9OS/c1-6-27-64(28-7-1)83-61-84(107-102(106-83)66-29-8-2-9-30-66)65-49-51-72(52-50-65)112-85-44-21-16-39-74(85)81-60-82-94(62-92(81)112)116-95-63-93-98(78-41-18-23-46-87(78)113(93)71-37-14-5-15-38-71)96(100(82)95)68-33-26-34-69(59-68)104-108-103(67-31-10-3-11-32-67)109-105(110-104)80-43-20-25-48-89(80)114-88-47-24-19-42-79(88)99-91(114)56-54-76-73-53-55-90-97(75(73)57-58-115-101(76)99)77-40-17-22-45-86(77)111(90)70-35-12-4-13-36-70/h1-56,59-63H,57-58H2
InChIKeyMYMOXMWNHLNVEU-UHFFFAOYSA-N
MW1500.80 g/mol
LogP26.69
Rot. Bonds11

About 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene

6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene (PubChem CID 134313226) has the molecular formula C105H65N9OS and a molecular weight of 1500.80 g/mol. Its IUPAC name is 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene.

Molecular Properties

Compound Name6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene
PubChem CID134313226
Molecular FormulaC105H65N9OS
Molecular Weight1500.80 g/mol
Exact Mass1499.50
IUPAC Name6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9CCO%11)c9ccccc9n%10-c9ccccc9)n8)c7)c46)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C105H65N9OS/c1-6-27-64(28-7-1)83-61-84(107-102(106-83)66-29-8-2-9-30-66)65-49-51-72(52-50-65)112-85-44-21-16-39-74(85)81-60-82-94(62-92(81)112)116-95-63-93-98(78-41-18-23-46-87(78)113(93)71-37-14-5-15-38-71)96(100(82)95)68-33-26-34-69(59-68)104-108-103(67-31-10-3-11-32-67)109-105(110-104)80-43-20-25-48-89(80)114-88-47-24-19-42-79(88)99-91(114)56-54-76-73-53-55-90-97(75(73)57-58-115-101(76)99)77-40-17-22-45-86(77)111(90)70-35-12-4-13-36-70/h1-56,59-63H,57-58H2
InChIKeyMYMOXMWNHLNVEU-UHFFFAOYSA-N
XLogP26.69
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.80
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene?
The IUPAC name of 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene (CID 134313226) is 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene.
What is the SMILES notation for 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene?
The canonical SMILES for 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9CCO%11)c9ccccc9n%10-c9ccccc9)n8)c7)c46)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene?
The InChIKey is MYMOXMWNHLNVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H65N9OS/c1-6-27-64(28-7-1)83-61-84(107-102(106-83)66-29-8-2-9-30-66)65-49-51-72(52-50-65)112-85-44-21-16-39-74(85)81-60-82-94(62-92(81)112)116-95-63-93-98(78-41-18-23-46-87(78)113(93)71-37-14-5-15-38-71)96(100(82)95)68-33-26-34-69(59-68)104-108-103(67-31-10-3-11-32-67)109-105(110-104)80-43-20-25-48-89(80)114-88-47-24-19-42-79(88)99-91(114)56-54-76-73-53-55-90-97(75(73)57-58-115-101(76)99)77-40-17-22-45-86(77)111(90)70-35-12-4-13-36-70/h1-56,59-63H,57-58H2.
What are the key properties of 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene?
6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene has a molecular weight of 1500.80 g/mol, XLogP of 26.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[3-[19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenyl-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-26-phenyl-15-oxa-6,26-diazaheptacyclo[16.11.0.02,14.05,13.07,12.019,27.020,25]nonacosa-1(18),2(14),3,5(13),7,9,11,19(27),20,22,24,28-dodecaene is sourced from PubChem (CID 134313226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).