2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole

C47H31N5OS — CID 167250612

IUPAC2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
SMILESC=Cc1c(/C=C\C)c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)c1
InChIInChI=1S/C47H31N5OS/c1-3-15-32-33-20-8-10-24-38(33)52(37(32)4-2)31-19-12-18-30(28-31)45-49-44(29-16-6-5-7-17-29)50-46(51-45)34-21-13-26-40-42(34)43-35(22-14-27-41(43)54-40)47-48-36-23-9-11-25-39(36)53-47/h3-28H,2H2,1H3/b15-3-
InChIKeyMKOARHWUUPJHDR-CQPUUCJISA-N
MW713.87 g/mol
LogP12.67
Rot. Bonds7

About 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole

2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole (PubChem CID 167250612) has the molecular formula C47H31N5OS and a molecular weight of 713.87 g/mol. Its IUPAC name is 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
PubChem CID167250612
Molecular FormulaC47H31N5OS
Molecular Weight713.87 g/mol
Exact Mass713.22
IUPAC Name2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
SMILESC=Cc1c(/C=C\C)c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)c1
InChIInChI=1S/C47H31N5OS/c1-3-15-32-33-20-8-10-24-38(33)52(37(32)4-2)31-19-12-18-30(28-31)45-49-44(29-16-6-5-7-17-29)50-46(51-45)34-21-13-26-40-42(34)43-35(22-14-27-41(43)54-40)47-48-36-23-9-11-25-39(36)53-47/h3-28H,2H2,1H3/b15-3-
InChIKeyMKOARHWUUPJHDR-CQPUUCJISA-N
XLogP12.67
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[9-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 149084816
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
CID 147569754
2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 154970728
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
2-[9-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 153087373
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
9-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 169011493
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene
CID 135234580
2-[9-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-6-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;bis(prop-1-ene)
CID 142519752
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 155444658
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole (CID 167250612) is 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole is C=Cc1c(/C=C\C)c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)c1.
What is the InChIKey of 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?
The InChIKey is MKOARHWUUPJHDR-CQPUUCJISA-N. The full InChI is InChI=1S/C47H31N5OS/c1-3-15-32-33-20-8-10-24-38(33)52(37(32)4-2)31-19-12-18-30(28-31)45-49-44(29-16-6-5-7-17-29)50-46(51-45)34-21-13-26-40-42(34)43-35(22-14-27-41(43)54-40)47-48-36-23-9-11-25-39(36)53-47/h3-28H,2H2,1H3/b15-3-.
What are the key properties of 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?
2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole has a molecular weight of 713.87 g/mol, XLogP of 12.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 167250612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).