2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine

C58H35N3OS — CID 176587132

IUPAC2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4ccc5ccc6c7ccccc7ccc6c5c4c3)n1)c1c2oc2ccccc21
InChIInChI=1S/C58H35N3OS/c1-58(2)46-16-8-5-14-41(46)53-47(58)31-45(52-42-15-6-9-17-48(42)62-54(52)53)57-60-55(59-56(61-57)36-25-28-50-44(30-36)39-13-7-10-18-49(39)63-50)35-22-20-33-19-21-34-24-26-38-37-12-4-3-11-32(37)23-27-40(38)51(34)43(33)29-35/h3-31H,1-2H3
InChIKeyPWDXMXHNAPPVKH-UHFFFAOYSA-N
MW822.01 g/mol
LogP16.06
Rot. Bonds3

About 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine

2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine (PubChem CID 176587132) has the molecular formula C58H35N3OS and a molecular weight of 822.01 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine
PubChem CID176587132
Molecular FormulaC58H35N3OS
Molecular Weight822.01 g/mol
Exact Mass821.25
IUPAC Name2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4ccc5ccc6c7ccccc7ccc6c5c4c3)n1)c1c2oc2ccccc21
InChIInChI=1S/C58H35N3OS/c1-58(2)46-16-8-5-14-41(46)53-47(58)31-45(52-42-15-6-9-17-48(42)62-54(52)53)57-60-55(59-56(61-57)36-25-28-50-44(30-36)39-13-7-10-18-49(39)63-50)35-22-20-33-19-21-34-24-26-38-37-12-4-3-11-32(37)23-27-40(38)51(34)43(33)29-35/h3-31H,1-2H3
InChIKeyPWDXMXHNAPPVKH-UHFFFAOYSA-N
XLogP16.06
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 176587151
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 176587218
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine
CID 176587100
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002305
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176587194
2-dibenzothiophen-1-yl-4-dibenzothiophen-2-yl-6-[8-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 146964230
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003181
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine
CID 176587134
2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166002845
2-chrysen-3-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 165017043
2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 153369807
2,4-di(dibenzothiophen-2-yl)-6-(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,5-triazine
CID 176853773

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine (CID 176587132) is 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4ccc5ccc6c7ccccc7ccc6c5c4c3)n1)c1c2oc2ccccc21.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine?
The InChIKey is PWDXMXHNAPPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/c1-58(2)46-16-8-5-14-41(46)53-47(58)31-45(52-42-15-6-9-17-48(42)62-54(52)53)57-60-55(59-56(61-57)36-25-28-50-44(30-36)39-13-7-10-18-49(39)63-50)35-22-20-33-19-21-34-24-26-38-37-12-4-3-11-32(37)23-27-40(38)51(34)43(33)29-35/h3-31H,1-2H3.
What are the key properties of 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine has a molecular weight of 822.01 g/mol, XLogP of 16.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-1,3,5-triazine is sourced from PubChem (CID 176587132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).