2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H29N3S — CID 164884877

IUPAC2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(c2)sc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc23)cc1
InChIInChI=1S/C45H29N3S/c1-5-15-30(16-6-1)36-28-39(31-17-7-2-8-18-31)41-38-26-14-25-37(42(38)49-40(41)29-36)34-23-13-24-35(27-34)45-47-43(32-19-9-3-10-20-32)46-44(48-45)33-21-11-4-12-22-33/h1-29H
InChIKeyRJDHXMBRWCHFJQ-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164884877) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164884877
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(c2)sc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc23)cc1
InChIInChI=1S/C45H29N3S/c1-5-15-30(16-6-1)36-28-39(31-17-7-2-8-18-31)41-38-26-14-25-37(42(38)49-40(41)29-36)34-23-13-24-35(27-34)45-47-43(32-19-9-3-10-20-32)46-44(48-45)33-21-11-4-12-22-33/h1-29H
InChIKeyRJDHXMBRWCHFJQ-UHFFFAOYSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-phenyl-4-[6-(3-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170200787
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164884877) is 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)c3c(c2)sc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc23)cc1.
What is the InChIKey of 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RJDHXMBRWCHFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-5-15-30(16-6-1)36-28-39(31-17-7-2-8-18-31)41-38-26-14-25-37(42(38)49-40(41)29-36)34-23-13-24-35(27-34)45-47-43(32-19-9-3-10-20-32)46-44(48-45)33-21-11-4-12-22-33/h1-29H.
What are the key properties of 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 643.82 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164884877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).