2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine

C49H27N3OS — CID 163949718

IUPAC2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3c4ccccc4cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C49H27N3OS/c1-2-12-28(13-3-1)47-50-48(30-22-25-41-39(26-30)35-19-10-11-21-40(35)53-41)52-49(51-47)45-31-15-5-4-14-29(31)27-42-44(45)38-24-23-37-34-18-7-6-16-32(34)33-17-8-9-20-36(33)43(37)46(38)54-42/h1-27H
InChIKeyRYGMTJICOSFNOI-UHFFFAOYSA-N
MW705.84 g/mol
LogP13.75
Rot. Bonds3

About 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine

2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine (PubChem CID 163949718) has the molecular formula C49H27N3OS and a molecular weight of 705.84 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine
PubChem CID163949718
Molecular FormulaC49H27N3OS
Molecular Weight705.84 g/mol
Exact Mass705.19
IUPAC Name2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3c4ccccc4cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C49H27N3OS/c1-2-12-28(13-3-1)47-50-48(30-22-25-41-39(26-30)35-19-10-11-21-40(35)53-41)52-49(51-47)45-31-15-5-4-14-29(31)27-42-44(45)38-24-23-37-34-18-7-6-16-32(34)33-17-8-9-20-36(33)43(37)46(38)54-42/h1-27H
InChIKeyRYGMTJICOSFNOI-UHFFFAOYSA-N
XLogP13.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 174310513
2-dibenzofuran-2-yl-4-(10-dibenzothiophen-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 169294112
2-dibenzofuran-2-yl-4-phenyl-6-[7-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624493
2-dibenzofuran-3-yl-4-(10-dibenzofuran-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 166925795
2-[10-(3-dibenzofuran-2-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166925660
2-dibenzofuran-2-yl-4-phenyl-6-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-1,3,5-triazine
CID 166848085
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine (CID 163949718) is 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3c4ccccc4cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1.
What is the InChIKey of 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine?
The InChIKey is RYGMTJICOSFNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3OS/c1-2-12-28(13-3-1)47-50-48(30-22-25-41-39(26-30)35-19-10-11-21-40(35)53-41)52-49(51-47)45-31-15-5-4-14-29(31)27-42-44(45)38-24-23-37-34-18-7-6-16-32(34)33-17-8-9-20-36(33)43(37)46(38)54-42/h1-27H.
What are the key properties of 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine?
2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine has a molecular weight of 705.84 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine is sourced from PubChem (CID 163949718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).