2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine

C49H29N3OS — CID 146186752

IUPAC2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cc6ccccc6s5)n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)31-22-24-32(25-23-31)47-50-48(52-49(51-47)44-29-33-14-4-11-21-43(33)54-44)34-26-27-36-35-15-9-10-20-41(35)53-42(36)28-34/h1-29H
InChIKeyDDDHFGBJSTYQCN-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine

2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine (PubChem CID 146186752) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
PubChem CID146186752
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cc6ccccc6s5)n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)31-22-24-32(25-23-31)47-50-48(52-49(51-47)44-29-33-14-4-11-21-43(33)54-44)34-26-27-36-35-15-9-10-20-41(35)53-42(36)28-34/h1-29H
InChIKeyDDDHFGBJSTYQCN-UHFFFAOYSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-2-yl)-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146186744
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146183037
2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146183628
2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 146246094
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 146183675
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2-dibenzofuran-3-yl-4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 138625830
2-dibenzofuran-3-yl-4-phenyl-6-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine
CID 138691606
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine (CID 146186752) is 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine is c1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cc6ccccc6s5)n4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?
The InChIKey is DDDHFGBJSTYQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)31-22-24-32(25-23-31)47-50-48(52-49(51-47)44-29-33-14-4-11-21-43(33)54-44)34-26-27-36-35-15-9-10-20-41(35)53-42(36)28-34/h1-29H.
What are the key properties of 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?
2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 707.86 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146186752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).