1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C45H26N4OS — CID 164932732

IUPAC1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8c(sc9c([2H])c([2H])c([2H])c([2H])c98)c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyUNJDORTVWAETPS-YELXYJMASA-N
MW691.93 g/mol
LogP12.24
Rot. Bonds4

About 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 164932732) has the molecular formula C45H26N4OS and a molecular weight of 691.93 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID164932732
Molecular FormulaC45H26N4OS
Molecular Weight691.93 g/mol
Exact Mass691.31
IUPAC Name1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8c(sc9c([2H])c([2H])c([2H])c([2H])c98)c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyUNJDORTVWAETPS-YELXYJMASA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.93
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932802
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280182
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932774
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[1,2,3,6,7,8-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 172512231
1,2,3,6,7,8,9,10,12-nonadeuterio-11-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyl-[1]benzofuro[3,2-b]carbazole
CID 164932883
1,2,3,4,6,8,9,10,11,12-decadeuterio-7-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164933061
1,2,3,4,7,8,9,10,12-nonadeuterio-11-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164932709
1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 164932862
2,3,4,6,7,8,9,10,11-nonadeuterio-5-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-1-phenyl-[1]benzofuro[3,2-c]carbazole
CID 164932793
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
1,2,3,6,7,8,9,10,11-nonadeuterio-12-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 164932878
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 164932732) is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8c(sc9c([2H])c([2H])c([2H])c([2H])c98)c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UNJDORTVWAETPS-YELXYJMASA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 691.93 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 164932732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).