7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole

C41H32N4 — CID 129238358

IUPAC7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)NN4)c3)c21
InChIInChI=1S/C41H32N4/c1-41(2)34-17-8-6-16-33(34)37-35(41)24-23-32-31-15-7-9-18-36(31)45(38(32)37)30-14-10-13-29(25-30)40-42-39(43-44-40)28-21-19-27(20-22-28)26-11-4-3-5-12-26/h3-25,40,44H,1-2H3,(H,42,43)
InChIKeyXRZJRNQCNUTSFU-UHFFFAOYSA-N
MW580.74 g/mol
LogP9.31
Rot. Bonds4

About 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole

7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole (PubChem CID 129238358) has the molecular formula C41H32N4 and a molecular weight of 580.74 g/mol. Its IUPAC name is 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole.

Molecular Properties

Compound Name7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole
PubChem CID129238358
Molecular FormulaC41H32N4
Molecular Weight580.74 g/mol
Exact Mass580.26
IUPAC Name7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)NN4)c3)c21
InChIInChI=1S/C41H32N4/c1-41(2)34-17-8-6-16-33(34)37-35(41)24-23-32-31-15-7-9-18-36(31)45(38(32)37)30-14-10-13-29(25-30)40-42-39(43-44-40)28-21-19-27(20-22-28)26-11-4-3-5-12-26/h3-25,40,44H,1-2H3,(H,42,43)
InChIKeyXRZJRNQCNUTSFU-UHFFFAOYSA-N
XLogP9.31
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

12-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 145085542
11-[3-(5-phenyl-2,3-dihydro-1H-1,2,4-triazol-3-yl)phenyl]benzo[a]carbazole
CID 130181172
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
12-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 118502376
12-[4-[2,6-bis[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630670
7,7-dimethyl-12-triphenylen-2-ylindeno[1,2-a]carbazole
CID 90441170
9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-5-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 144956940
7,7-dimethyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indeno[1,2-a]carbazole
CID 130209444
12-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 121343632
12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 169014344
12-[3-[2,4-bis[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]quinazolin-6-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630713

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole?
The IUPAC name of 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole (CID 129238358) is 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole.
What is the SMILES notation for 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole?
The canonical SMILES for 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole is CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)NN4)c3)c21.
What is the InChIKey of 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole?
The InChIKey is XRZJRNQCNUTSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4/c1-41(2)34-17-8-6-16-33(34)37-35(41)24-23-32-31-15-7-9-18-36(31)45(38(32)37)30-14-10-13-29(25-30)40-42-39(43-44-40)28-21-19-27(20-22-28)26-11-4-3-5-12-26/h3-25,40,44H,1-2H3,(H,42,43).
What are the key properties of 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole?
7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole has a molecular weight of 580.74 g/mol, XLogP of 9.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-12-[3-[5-(4-phenylphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]phenyl]indeno[1,2-a]carbazole is sourced from PubChem (CID 129238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).