2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine

C42H25N3OS — CID 169278693

IUPAC2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine
SMILESCc1ccc2c(c1)oc1cc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5ccc6ccccc6c45)n3)ccc12
InChIInChI=1S/C42H25N3OS/c1-24-16-20-29-30-21-19-27(23-36(30)46-35(29)22-24)40-43-41(33-13-6-9-26-18-17-25-8-2-3-10-28(25)38(26)33)45-42(44-40)34-14-7-12-32-31-11-4-5-15-37(31)47-39(32)34/h2-23H,1H3
InChIKeyIYVPIBLYHINIIJ-UHFFFAOYSA-N
MW619.75 g/mol
LogP11.75
Rot. Bonds3

About 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine (PubChem CID 169278693) has the molecular formula C42H25N3OS and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine
PubChem CID169278693
Molecular FormulaC42H25N3OS
Molecular Weight619.75 g/mol
Exact Mass619.17
IUPAC Name2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine
SMILESCc1ccc2c(c1)oc1cc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5ccc6ccccc6c45)n3)ccc12
InChIInChI=1S/C42H25N3OS/c1-24-16-20-29-30-21-19-27(23-36(30)46-35(29)22-24)40-43-41(33-13-6-9-26-18-17-25-8-2-3-10-28(25)38(26)33)45-42(44-40)34-14-7-12-32-31-11-4-5-15-37(31)47-39(32)34/h2-23H,1H3
InChIKeyIYVPIBLYHINIIJ-UHFFFAOYSA-N
XLogP11.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 170131910
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743482
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167349426
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylnaphthalen-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 139404337
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine
CID 161458605
2-dibenzofuran-3-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 170268751
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine (CID 169278693) is 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine is Cc1ccc2c(c1)oc1cc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5ccc6ccccc6c45)n3)ccc12.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The InChIKey is IYVPIBLYHINIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3OS/c1-24-16-20-29-30-21-19-27(23-36(30)46-35(29)22-24)40-43-41(33-13-6-9-26-18-17-25-8-2-3-10-28(25)38(26)33)45-42(44-40)34-14-7-12-32-31-11-4-5-15-37(31)47-39(32)34/h2-23H,1H3.
What are the key properties of 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine has a molecular weight of 619.75 g/mol, XLogP of 11.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine is sourced from PubChem (CID 169278693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).