2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C40H29N3S — CID 146541621

IUPAC2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC=Cc1c(/C=C\C)sc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cccc12
InChIInChI=1S/C40H29N3S/c1-3-13-36-33(4-2)35-21-12-20-34(37(35)44-36)28-24-22-27(23-25-28)31-18-11-19-32(26-31)40-42-38(29-14-7-5-8-15-29)41-39(43-40)30-16-9-6-10-17-30/h3-26H,2H2,1H3/b13-3-
InChIKeyUKRBDGDZTZUOCL-DXNYSGJVSA-N
MW583.76 g/mol
LogP11.10
Rot. Bonds7

About 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146541621) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID146541621
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC=Cc1c(/C=C\C)sc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cccc12
InChIInChI=1S/C40H29N3S/c1-3-13-36-33(4-2)35-21-12-20-34(37(35)44-36)28-24-22-27(23-25-28)31-18-11-19-32(26-31)40-42-38(29-14-7-5-8-15-29)41-39(43-40)30-16-9-6-10-17-30/h3-26H,2H2,1H3/b13-3-
InChIKeyUKRBDGDZTZUOCL-DXNYSGJVSA-N
XLogP11.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
CID 159449158
CID 159449158
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508464
5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline
CID 146549976
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-1,3,5-triazine
CID 167197211
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425240

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146541621) is 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is C=Cc1c(/C=C\C)sc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cccc12.
What is the InChIKey of 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UKRBDGDZTZUOCL-DXNYSGJVSA-N. The full InChI is InChI=1S/C40H29N3S/c1-3-13-36-33(4-2)35-21-12-20-34(37(35)44-36)28-24-22-27(23-25-28)31-18-11-19-32(26-31)40-42-38(29-14-7-5-8-15-29)41-39(43-40)30-16-9-6-10-17-30/h3-26H,2H2,1H3/b13-3-.
What are the key properties of 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 583.76 g/mol, XLogP of 11.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146541621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).