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

C53H37N3O — CID 176587194

IUPAC2-(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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4ccc5cc6c(cc5c4c3)C(C)(C)c3ccccc3-6)nc(-c3cc4c(c5oc6ccccc6c35)-c3ccccc3C4(C)C)n2)c([2H])c1[2H]
InChIInChI=1S/C53H37N3O/c1-52(2)41-19-11-8-16-34(41)39-26-32-24-22-30-23-25-33(27-37(30)38(32)28-43(39)52)50-54-49(31-14-6-5-7-15-31)55-51(56-50)40-29-44-47(35-17-9-12-20-42(35)53(44,3)4)48-46(40)36-18-10-13-21-45(36)57-48/h5-29H,1-4H3/i5D,6D,7D,14D,15D
InChIKeyQACULZDRVBKNOA-QURXXCSHSA-N
MW736.93 g/mol
LogP13.69
Rot. Bonds3

About 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

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 (PubChem CID 176587194) has the molecular formula C53H37N3O and a molecular weight of 736.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID176587194
Molecular FormulaC53H37N3O
Molecular Weight736.93 g/mol
Exact Mass736.33
IUPAC Name2-(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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4ccc5cc6c(cc5c4c3)C(C)(C)c3ccccc3-6)nc(-c3cc4c(c5oc6ccccc6c35)-c3ccccc3C4(C)C)n2)c([2H])c1[2H]
InChIInChI=1S/C53H37N3O/c1-52(2)41-19-11-8-16-34(41)39-26-32-24-22-30-23-25-33(27-37(30)38(32)28-43(39)52)50-54-49(31-14-6-5-7-15-31)55-51(56-50)40-29-44-47(35-17-9-12-20-42(35)53(44,3)4)48-46(40)36-18-10-13-21-45(36)57-48/h5-29H,1-4H3/i5D,6D,7D,14D,15D
InChIKeyQACULZDRVBKNOA-QURXXCSHSA-N
XLogP13.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.93
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-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-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
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681145
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278835
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
2-(9,9-dimethylfluoren-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[9-(4-phenylphenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 170681134
17,17,34,34-tetramethyl-14,31-bis(4-naphthalen-1-ylphenyl)-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene
CID 142357653
7,7-dimethyl-5-(10-naphthalen-1-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
CID 122415730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4ccc5cc6c(cc5c4c3)C(C)(C)c3ccccc3-6)nc(-c3cc4c(c5oc6ccccc6c35)-c3ccccc3C4(C)C)n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is QACULZDRVBKNOA-QURXXCSHSA-N. The full InChI is InChI=1S/C53H37N3O/c1-52(2)41-19-11-8-16-34(41)39-26-32-24-22-30-23-25-33(27-37(30)38(32)28-43(39)52)50-54-49(31-14-6-5-7-15-31)55-51(56-50)40-29-44-47(35-17-9-12-20-42(35)53(44,3)4)48-46(40)36-18-10-13-21-45(36)57-48/h5-29H,1-4H3/i5D,6D,7D,14D,15D.
What are the key properties of 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?
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 has a molecular weight of 736.93 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176587194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).