2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine

C50H31N3OS — CID 167289452

IUPAC2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4sc5ccccc5c4c4oc5ccccc5c34)nc(C3CCc4ccc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C50H31N3OS/c1-2-14-32(15-3-1)48-51-49(36-27-25-31-23-22-29-12-4-6-16-33(29)43(31)44-34-17-7-5-13-30(34)24-26-35(36)44)53-50(52-48)39-28-42-46(38-19-9-11-21-41(38)55-42)47-45(39)37-18-8-10-20-40(37)54-47/h1-24,26,28,36H,25,27H2
InChIKeyYAJPBOAUYCZSQJ-UHFFFAOYSA-N
MW721.89 g/mol
LogP13.52
Rot. Bonds3

About 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine

2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 167289452) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine
PubChem CID167289452
Molecular FormulaC50H31N3OS
Molecular Weight721.89 g/mol
Exact Mass721.22
IUPAC Name2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4sc5ccccc5c4c4oc5ccccc5c34)nc(C3CCc4ccc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C50H31N3OS/c1-2-14-32(15-3-1)48-51-49(36-27-25-31-23-22-29-12-4-6-16-33(29)43(31)44-34-17-7-5-13-30(34)24-26-35(36)44)53-50(52-48)39-28-42-46(38-19-9-11-21-41(38)55-42)47-45(39)37-18-8-10-20-40(37)54-47/h1-24,26,28,36H,25,27H2
InChIKeyYAJPBOAUYCZSQJ-UHFFFAOYSA-N
XLogP13.52
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
CID 166845145
2,4-di(dibenzothiophen-1-yl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 167043815
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166699873
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155078795
2-phenyl-4-(9-phenyldibenzofuran-4-yl)-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 176831328
2-dibenzofuran-4-yl-4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 153289611
2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166700130
2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 163956699
2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine
CID 167410196
2-dibenzothiophen-1-yl-4-[4-(5,6-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 170145436
2-dibenzofuran-2-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079039

Frequently Asked Questions

What is the IUPAC name of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine (CID 167289452) is 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4sc5ccccc5c4c4oc5ccccc5c34)nc(C3CCc4ccc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1.
What is the InChIKey of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is YAJPBOAUYCZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-2-14-32(15-3-1)48-51-49(36-27-25-31-23-22-29-12-4-6-16-33(29)43(31)44-34-17-7-5-13-30(34)24-26-35(36)44)53-50(52-48)39-28-42-46(38-19-9-11-21-41(38)55-42)47-45(39)37-18-8-10-20-40(37)54-47/h1-24,26,28,36H,25,27H2.
What are the key properties of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine?
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 721.89 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-4-(12-pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).