19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene

C37H22N4O — CID 134224636

IUPAC19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)[nH]c3cc5oc6cc7ccccc7cc6c5cc34)n2)cc1
InChIInChI=1S/C37H22N4O/c1-3-9-22(10-4-1)35-39-36(23-11-5-2-6-12-23)41-37(40-35)26-15-16-27-28-20-30-29-17-24-13-7-8-14-25(24)19-33(29)42-34(30)21-32(28)38-31(27)18-26/h1-21,38H
InChIKeyUROADTDJGJFCNS-UHFFFAOYSA-N
MW538.61 g/mol
LogP9.56
Rot. Bonds3

About 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene

19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene (PubChem CID 134224636) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene.

Molecular Properties

Compound Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene
PubChem CID134224636
Molecular FormulaC37H22N4O
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)[nH]c3cc5oc6cc7ccccc7cc6c5cc34)n2)cc1
InChIInChI=1S/C37H22N4O/c1-3-9-22(10-4-1)35-39-36(23-11-5-2-6-12-23)41-37(40-35)26-15-16-27-28-20-30-29-17-24-13-7-8-14-25(24)19-33(29)42-34(30)21-32(28)38-31(27)18-26/h1-21,38H
InChIKeyUROADTDJGJFCNS-UHFFFAOYSA-N
XLogP9.56
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene?
The IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene (CID 134224636) is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene.
What is the SMILES notation for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene?
The canonical SMILES for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)[nH]c3cc5oc6cc7ccccc7cc6c5cc34)n2)cc1.
What is the InChIKey of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene?
The InChIKey is UROADTDJGJFCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c1-3-9-22(10-4-1)35-39-36(23-11-5-2-6-12-23)41-37(40-35)26-15-16-27-28-20-30-29-17-24-13-7-8-14-25(24)19-33(29)42-34(30)21-32(28)38-31(27)18-26/h1-21,38H.
What are the key properties of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene?
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene has a molecular weight of 538.61 g/mol, XLogP of 9.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 134224636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).