9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C45H29N5 — CID 171467810

IUPAC9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c(-n2c3ccccc3c3ccccc32)c1[2H]
InChIInChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i6D,7D,10D,11D,12D,15D,16D,19D,20D,23D,24D,25D,26D,27D,28D,29D
InChIKeyQGNTXMKKWOUKLS-WZXKHLRASA-N
MW655.86 g/mol
LogP11.07
Rot. Bonds5

About 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171467810) has the molecular formula C45H29N5 and a molecular weight of 655.86 g/mol. Its IUPAC name is 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

Compound Name9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
PubChem CID171467810
Molecular FormulaC45H29N5
Molecular Weight655.86 g/mol
Exact Mass655.34
IUPAC Name9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c(-n2c3ccccc3c3ccccc32)c1[2H]
InChIInChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i6D,7D,10D,11D,12D,15D,16D,19D,20D,23D,24D,25D,26D,27D,28D,29D
InChIKeyQGNTXMKKWOUKLS-WZXKHLRASA-N
XLogP11.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole with MolForge

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Related Compounds

20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 177285032
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]indolo[2,3-a]carbazole
CID 171461531
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-[4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171720919
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171467748
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420255
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-2-yl]carbazole
CID 170517406
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-[4-(4-phenylphenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420277
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420324
5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole
CID 172513729
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519891
1,2,3,4,6,8,9,10,11,12-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-7-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 172513632
9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 168832490

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?
The IUPAC name of 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171467810) is 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.
What is the SMILES notation for 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?
The canonical SMILES for 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c(-n2c3ccccc3c3ccccc32)c1[2H].
What is the InChIKey of 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?
The InChIKey is QGNTXMKKWOUKLS-WZXKHLRASA-N. The full InChI is InChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i6D,7D,10D,11D,12D,15D,16D,19D,20D,23D,24D,25D,26D,27D,28D,29D.
What are the key properties of 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?
9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 655.86 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 171467810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).