1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole

C41H27N5 — CID 118243217

IUPAC1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
SMILES[2H]c1c([2H])n(-c2ccccc2)c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c12
InChIInChI=1S/C41H27N5/c1-4-13-28(14-5-1)39-42-40(29-15-6-2-7-16-29)44-41(43-39)30-17-12-20-32(27-30)46-37-22-11-10-21-33(37)34-23-24-36-35(38(34)46)25-26-45(36)31-18-8-3-9-19-31/h1-27H/i25D,26D
InChIKeyCVVFSIWTAUNPKP-FFOOYGQYSA-N
MW591.71 g/mol
LogP9.91
Rot. Bonds5

About 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole

1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole (PubChem CID 118243217) has the molecular formula C41H27N5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
PubChem CID118243217
Molecular FormulaC41H27N5
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC Name1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
SMILES[2H]c1c([2H])n(-c2ccccc2)c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c12
InChIInChI=1S/C41H27N5/c1-4-13-28(14-5-1)39-42-40(29-15-6-2-7-16-29)44-41(43-39)30-17-12-20-32(27-30)46-37-22-11-10-21-33(37)34-23-24-36-35(38(34)46)25-26-45(36)31-18-8-3-9-19-31/h1-27H/i25D,26D
InChIKeyCVVFSIWTAUNPKP-FFOOYGQYSA-N
XLogP9.91
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 123855257
3-(3,5-diphenylphenyl)-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 90130566
1-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 121459383
11-phenyl-12-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169014169
11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109345
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037526
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169037529
12-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 170268449
11-(4-phenylphenyl)-12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 162362852
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 161432881
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169014428
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315

Frequently Asked Questions

What is the IUPAC name of 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole?
The IUPAC name of 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole (CID 118243217) is 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole.
What is the SMILES notation for 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole?
The canonical SMILES for 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole is [2H]c1c([2H])n(-c2ccccc2)c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c12.
What is the InChIKey of 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole?
The InChIKey is CVVFSIWTAUNPKP-FFOOYGQYSA-N. The full InChI is InChI=1S/C41H27N5/c1-4-13-28(14-5-1)39-42-40(29-15-6-2-7-16-29)44-41(43-39)30-17-12-20-32(27-30)46-37-22-11-10-21-33(37)34-23-24-36-35(38(34)46)25-26-45(36)31-18-8-3-9-19-31/h1-27H/i25D,26D.
What are the key properties of 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole?
1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole has a molecular weight of 591.71 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dideuterio-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole is sourced from PubChem (CID 118243217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).