3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole

C42H32N4 — CID 171439147

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole
SMILESCC1(C)CC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)C=c2[nH]c3cc4c(cc3c21)-c1ccccc1C=4
InChIInChI=1S/C42H32N4/c1-42(2)25-32(23-37-38(42)35-24-34-31(22-36(35)43-37)21-29-16-9-10-19-33(29)34)28-17-11-18-30(20-28)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-24,32,43H,25H2,1-2H3
InChIKeyGJMQESHHTZDRFC-UHFFFAOYSA-N
MW592.75 g/mol
LogP8.41
Rot. Bonds4

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole (PubChem CID 171439147) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole
PubChem CID171439147
Molecular FormulaC42H32N4
Molecular Weight592.75 g/mol
Exact Mass592.26
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole
SMILESCC1(C)CC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)C=c2[nH]c3cc4c(cc3c21)-c1ccccc1C=4
InChIInChI=1S/C42H32N4/c1-42(2)25-32(23-37-38(42)35-24-34-31(22-36(35)43-37)21-29-16-9-10-19-33(29)34)28-17-11-18-30(20-28)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-24,32,43H,25H2,1-2H3
InChIKeyGJMQESHHTZDRFC-UHFFFAOYSA-N
XLogP8.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole (CID 171439147) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole is CC1(C)CC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)C=c2[nH]c3cc4c(cc3c21)-c1ccccc1C=4.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole?
The InChIKey is GJMQESHHTZDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4/c1-42(2)25-32(23-37-38(42)35-24-34-31(22-36(35)43-37)21-29-16-9-10-19-33(29)34)28-17-11-18-30(20-28)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-24,32,43H,25H2,1-2H3.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole has a molecular weight of 592.75 g/mol, XLogP of 8.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1-dimethyl-3,5-dihydro-2H-indeno[2,1-b]carbazole is sourced from PubChem (CID 171439147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).