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

C51H30N4OS — CID 164932878

IUPAC1,2,3,6,7,8,9,10,11-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8sc9c(-c%10ccccc%10)c([2H])c([2H])c([2H])c9c8c76)n5)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)35-21-13-25-42-45(35)39-27-26-34(30-43(39)56-42)50-52-49(33-18-8-3-9-19-33)53-51(54-50)55-41-24-11-10-20-37(41)38-28-29-44-46(47(38)55)40-23-12-22-36(48(40)57-44)32-16-6-2-7-17-32/h1-30H/i1D,4D,5D,10D,11D,12D,14D,15D,20D,22D,23D,24D,28D,29D
InChIKeyCIYMDHIZGZUINT-UJYJFTMOSA-N
MW760.98 g/mol
LogP13.90
Rot. Bonds5

About 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

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 (PubChem CID 164932878) has the molecular formula C51H30N4OS and a molecular weight of 760.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,6,7,8,9,10,11-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
PubChem CID164932878
Molecular FormulaC51H30N4OS
Molecular Weight760.98 g/mol
Exact Mass760.30
IUPAC Name1,2,3,6,7,8,9,10,11-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8sc9c(-c%10ccccc%10)c([2H])c([2H])c([2H])c9c8c76)n5)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)35-21-13-25-42-45(35)39-27-26-34(30-43(39)56-42)50-52-49(33-18-8-3-9-19-33)53-51(54-50)55-41-24-11-10-20-37(41)38-28-29-44-46(47(38)55)40-23-12-22-36(48(40)57-44)32-16-6-2-7-17-32/h1-30H/i1D,4D,5D,10D,11D,12D,14D,15D,20D,22D,23D,24D,28D,29D
InChIKeyCIYMDHIZGZUINT-UJYJFTMOSA-N
XLogP13.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-11-(2,3,4,5,6-pentadeuteriophenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 172513397
1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164932946
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[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[3,2-c]carbazole
CID 164932971
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113231
1,3,4,7,8,9,10,12-octadeuterio-11-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-b]carbazole
CID 164933091
1,2,3,4,6,7,8,9,10,12-decadeuterio-11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164933098
4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164932851
1,2,3,4,6,8,9,10,12-nonadeuterio-7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenyl-[1]benzofuro[2,3-b]carbazole
CID 164933020
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089
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
2-(3,5-diphenylphenyl)-4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c8sc9c(-c%10ccccc%10)c([2H])c([2H])c([2H])c9c8c76)n5)ccc4c23)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is CIYMDHIZGZUINT-UJYJFTMOSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)35-21-13-25-42-45(35)39-27-26-34(30-43(39)56-42)50-52-49(33-18-8-3-9-19-33)53-51(54-50)55-41-24-11-10-20-37(41)38-28-29-44-46(47(38)55)40-23-12-22-36(48(40)57-44)32-16-6-2-7-17-32/h1-30H/i1D,4D,5D,10D,11D,12D,14D,15D,20D,22D,23D,24D,28D,29D.
What are the key properties of 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?
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 has a molecular weight of 760.98 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164932878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).