2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine

C55H31N3OS — CID 163678068

IUPAC2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C55H31N3OS/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)43-22-12-24-46-49(43)42-21-10-11-23-45(42)59-46)41-29-28-40(38-19-8-9-20-39(38)41)44-31-35-26-25-32-13-4-6-17-36(32)48(35)52-51(44)50-37-18-7-5-14-33(37)27-30-47(50)60-52/h1-31H
InChIKeyJIKXPGKUBCEAPX-UHFFFAOYSA-N
MW781.94 g/mol
LogP15.42
Rot. Bonds4

About 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 163678068) has the molecular formula C55H31N3OS and a molecular weight of 781.94 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
PubChem CID163678068
Molecular FormulaC55H31N3OS
Molecular Weight781.94 g/mol
Exact Mass781.22
IUPAC Name2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C55H31N3OS/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)43-22-12-24-46-49(43)42-21-10-11-23-45(42)59-46)41-29-28-40(38-19-8-9-20-39(38)41)44-31-35-26-25-32-13-4-6-17-36(32)48(35)52-51(44)50-37-18-7-5-14-33(37)27-30-47(50)60-52/h1-31H
InChIKeyJIKXPGKUBCEAPX-UHFFFAOYSA-N
XLogP15.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.94
LogP ≤ 515.42
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-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 166569985
2-dibenzofuran-1-yl-4-phenyl-6-[8-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 176766284
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-(5-dibenzofuran-1-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-[6-(3-dibenzofuran-1-ylnaphthalen-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine;2-(4-dibenzofuran-1-ylphenanthren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 164978323
2-dibenzofuran-1-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268720
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 163519899
2-dibenzofuran-1-yl-4-(10,15-dioxa-25-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-6-phenyl-1,3,5-triazine
CID 162700730
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840
2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166848311
2,4-dinaphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 163645443

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine (CID 163678068) is 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?
The InChIKey is JIKXPGKUBCEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3OS/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)43-22-12-24-46-49(43)42-21-10-11-23-45(42)59-46)41-29-28-40(38-19-8-9-20-39(38)41)44-31-35-26-25-32-13-4-6-17-36(32)48(35)52-51(44)50-37-18-7-5-14-33(37)27-30-47(50)60-52/h1-31H.
What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?
2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 781.94 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 163678068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).