4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

C57H35N5O2 — CID 145390320

IUPAC4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8cc9c(cc8n7-c7ccccc7)Oc7ccccc7O9)c65)c4)c3)n2)cc1
InChIInChI=1S/C57H35N5O2/c1-4-16-36(17-5-1)55-58-56(37-18-6-2-7-19-37)60-57(59-55)40-22-14-20-38(32-40)39-21-15-25-42(33-39)62-46-27-11-10-26-43(46)44-30-31-47-53(54(44)62)45-34-51-52(64-50-29-13-12-28-49(50)63-51)35-48(45)61(47)41-23-8-3-9-24-41/h1-35H
InChIKeyHVSCYTITMRDNFN-UHFFFAOYSA-N
MW821.94 g/mol
LogP14.63
Rot. Bonds6

About 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (PubChem CID 145390320) has the molecular formula C57H35N5O2 and a molecular weight of 821.94 g/mol. Its IUPAC name is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
PubChem CID145390320
Molecular FormulaC57H35N5O2
Molecular Weight821.94 g/mol
Exact Mass821.28
IUPAC Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8cc9c(cc8n7-c7ccccc7)Oc7ccccc7O9)c65)c4)c3)n2)cc1
InChIInChI=1S/C57H35N5O2/c1-4-16-36(17-5-1)55-58-56(37-18-6-2-7-19-37)60-57(59-55)40-22-14-20-38(32-40)39-21-15-25-42(33-39)62-46-27-11-10-26-43(46)44-30-31-47-53(54(44)62)45-34-51-52(64-50-29-13-12-28-49(50)63-51)35-48(45)61(47)41-23-8-3-9-24-41/h1-35H
InChIKeyHVSCYTITMRDNFN-UHFFFAOYSA-N
XLogP14.63
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.94
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (CID 145390320) is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.
What is the SMILES notation for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The canonical SMILES for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8cc9c(cc8n7-c7ccccc7)Oc7ccccc7O9)c65)c4)c3)n2)cc1.
What is the InChIKey of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The InChIKey is HVSCYTITMRDNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O2/c1-4-16-36(17-5-1)55-58-56(37-18-6-2-7-19-37)60-57(59-55)40-22-14-20-38(32-40)39-21-15-25-42(33-39)62-46-27-11-10-26-43(46)44-30-31-47-53(54(44)62)45-34-51-52(64-50-29-13-12-28-49(50)63-51)35-48(45)61(47)41-23-8-3-9-24-41/h1-35H.
What are the key properties of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene has a molecular weight of 821.94 g/mol, XLogP of 14.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is sourced from PubChem (CID 145390320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).