2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine

C29H16ClN3S — CID 170691075

IUPAC2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine
SMILESClc1nc(-c2ccc3sc4ccccc4c3c2)nc(-c2cccc3c2ccc2ccccc23)n1
InChIInChI=1S/C29H16ClN3S/c30-29-32-27(18-13-15-26-24(16-18)22-8-3-4-11-25(22)34-26)31-28(33-29)23-10-5-9-20-19-7-2-1-6-17(19)12-14-21(20)23/h1-16H
InChIKeyFBDUWEDOWBITTD-UHFFFAOYSA-N
MW473.99 g/mol
LogP8.53
Rot. Bonds2

About 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine

2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine (PubChem CID 170691075) has the molecular formula C29H16ClN3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine
PubChem CID170691075
Molecular FormulaC29H16ClN3S
Molecular Weight473.99 g/mol
Exact Mass473.08
IUPAC Name2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine
SMILESClc1nc(-c2ccc3sc4ccccc4c3c2)nc(-c2cccc3c2ccc2ccccc23)n1
InChIInChI=1S/C29H16ClN3S/c30-29-32-27(18-13-15-26-24(16-18)22-8-3-4-11-25(22)34-26)31-28(33-29)23-10-5-9-20-19-7-2-1-6-17(19)12-14-21(20)23/h1-16H
InChIKeyFBDUWEDOWBITTD-UHFFFAOYSA-N
XLogP8.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2-chloro-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 135379549
2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845068
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393
2-dibenzothiophen-2-yl-4-phenanthren-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169278929
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845129
2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169278832
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821
2-(8-dibenzothiophen-2-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 147229387
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
5-[2-dibenzothiophen-2-yl-4-[4,6-di(phenanthren-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine (CID 170691075) is 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine is Clc1nc(-c2ccc3sc4ccccc4c3c2)nc(-c2cccc3c2ccc2ccccc23)n1.
What is the InChIKey of 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine?
The InChIKey is FBDUWEDOWBITTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClN3S/c30-29-32-27(18-13-15-26-24(16-18)22-8-3-4-11-25(22)34-26)31-28(33-29)23-10-5-9-20-19-7-2-1-6-17(19)12-14-21(20)23/h1-16H.
What are the key properties of 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine?
2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine has a molecular weight of 473.99 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine is sourced from PubChem (CID 170691075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).