25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene

C104H63N9OS — CID 155000056

IUPAC25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(cc46)c4c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8cccc(-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9OC%11)c9ccccc9n%10-c9ccccc9)c8)n7)cc6)cccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C104H63N9OS/c1-6-25-64(26-7-1)85-59-86(65-27-8-2-9-28-65)106-103(105-85)68-31-22-38-73(55-68)113-87-43-19-16-39-76(87)80-57-81-82-58-83-94(61-96(82)115-95(81)60-93(80)113)111(71-35-14-5-15-36-71)90-46-24-42-74(97(83)90)63-47-49-67(50-48-63)102-107-101(66-29-10-3-11-30-66)108-104(109-102)69-32-23-37-72(56-69)112-88-44-20-17-40-78(88)98-84-62-114-100-77(75(84)51-53-91(98)112)52-54-92-99(100)79-41-18-21-45-89(79)110(92)70-33-12-4-13-34-70/h1-61H,62H2
InChIKeyVMCBBKRIACXAPJ-UHFFFAOYSA-N
MW1486.78 g/mol
LogP26.65
Rot. Bonds11

About 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene

25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene (PubChem CID 155000056) has the molecular formula C104H63N9OS and a molecular weight of 1486.78 g/mol. Its IUPAC name is 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene
PubChem CID155000056
Molecular FormulaC104H63N9OS
Molecular Weight1486.78 g/mol
Exact Mass1485.49
IUPAC Name25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(cc46)c4c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8cccc(-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9OC%11)c9ccccc9n%10-c9ccccc9)c8)n7)cc6)cccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C104H63N9OS/c1-6-25-64(26-7-1)85-59-86(65-27-8-2-9-28-65)106-103(105-85)68-31-22-38-73(55-68)113-87-43-19-16-39-76(87)80-57-81-82-58-83-94(61-96(82)115-95(81)60-93(80)113)111(71-35-14-5-15-36-71)90-46-24-42-74(97(83)90)63-47-49-67(50-48-63)102-107-101(66-29-10-3-11-30-66)108-104(109-102)69-32-23-37-72(56-69)112-88-44-20-17-40-78(88)98-84-62-114-100-77(75(84)51-53-91(98)112)52-54-92-99(100)79-41-18-21-45-89(79)110(92)70-33-12-4-13-34-70/h1-61H,62H2
InChIKeyVMCBBKRIACXAPJ-UHFFFAOYSA-N
XLogP26.65
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.78
LogP ≤ 526.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene?
The IUPAC name of 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene (CID 155000056) is 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene.
What is the SMILES notation for 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene?
The canonical SMILES for 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)sc4cc5c(cc46)c4c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8cccc(-n9c%10ccccc%10c%10c%11c(ccc%109)-c9ccc%10c(c9OC%11)c9ccccc9n%10-c9ccccc9)c8)n7)cc6)cccc4n5-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene?
The InChIKey is VMCBBKRIACXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H63N9OS/c1-6-25-64(26-7-1)85-59-86(65-27-8-2-9-28-65)106-103(105-85)68-31-22-38-73(55-68)113-87-43-19-16-39-76(87)80-57-81-82-58-83-94(61-96(82)115-95(81)60-93(80)113)111(71-35-14-5-15-36-71)90-46-24-42-74(97(83)90)63-47-49-67(50-48-63)102-107-101(66-29-10-3-11-30-66)108-104(109-102)69-32-23-37-72(56-69)112-88-44-20-17-40-78(88)98-84-62-114-100-77(75(84)51-53-91(98)112)52-54-92-99(100)79-41-18-21-45-89(79)110(92)70-33-12-4-13-34-70/h1-61H,62H2.
What are the key properties of 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene?
25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene has a molecular weight of 1486.78 g/mol, XLogP of 26.65, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[3-[4-[4-[19-[3-(4,6-diphenylpyrimidin-2-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),2,4(12),5,7,9,13,17,20,22,24,26-dodecaen-6-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-15-oxa-6,25-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 155000056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).