6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

C41H24N4O — CID 160515330

IUPAC6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)O6)c4ccccc34)n2)cc1
InChIInChI=1S/C41H24N4O/c1-3-11-26(12-4-1)39-42-40(27-13-5-2-6-14-27)44-41(43-39)30-22-24-31(29-17-8-7-16-28(29)30)45-32-18-10-20-35-37(32)38-33(45)23-21-25-15-9-19-34(46-35)36(25)38/h1-24H
InChIKeyRUIGLDXIUAQPGU-UHFFFAOYSA-N
MW588.67 g/mol
LogP10.38
Rot. Bonds4

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (PubChem CID 160515330) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.

Molecular Properties

Compound Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
PubChem CID160515330
Molecular FormulaC41H24N4O
Molecular Weight588.67 g/mol
Exact Mass588.20
IUPAC Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)O6)c4ccccc34)n2)cc1
InChIInChI=1S/C41H24N4O/c1-3-11-26(12-4-1)39-42-40(27-13-5-2-6-14-27)44-41(43-39)30-22-24-31(29-17-8-7-16-28(29)30)45-32-18-10-20-35-37(32)38-33(45)23-21-25-15-9-19-34(46-35)36(25)38/h1-24H
InChIKeyRUIGLDXIUAQPGU-UHFFFAOYSA-N
XLogP10.38
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene with MolForge

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Related Compounds

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 165092968
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668213
7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[c]carbazole
CID 167031894
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-10-azahexacyclo[16.3.2.02,7.09,21.011,20.014,19]tricosa-1(21),2,4,6,8,11(20),12,14(19),15,17,22-undecaene
CID 167285160
10-phenyl-7-[4-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[c]carbazole
CID 167031903
10-[2-[4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-23-[4-[4-[2-[23-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-10-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
CID 159223475
23-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 155151383
23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044311
23-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
CID 162733500
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424066
7-[3-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[c]carbazole
CID 166916847
26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene
CID 162770204

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?
The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (CID 160515330) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.
What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?
The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)O6)c4ccccc34)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?
The InChIKey is RUIGLDXIUAQPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c1-3-11-26(12-4-1)39-42-40(27-13-5-2-6-14-27)44-41(43-39)30-22-24-31(29-17-8-7-16-28(29)30)45-32-18-10-20-35-37(32)38-33(45)23-21-25-15-9-19-34(46-35)36(25)38/h1-24H.
What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene has a molecular weight of 588.67 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is sourced from PubChem (CID 160515330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).