(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole

C38H32N4 — CID 137468971

IUPAC(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole
SMILESCC1C=CC=C2[C@H]1c1cc3c4ccccc4n(-c4nc(Cc5ccccc5)nc(-c5ccccc5)n4)c3cc1C2(C)C
InChIInChI=1S/C38H32N4/c1-24-13-12-19-30-35(24)29-22-28-27-18-10-11-20-32(27)42(33(28)23-31(29)38(30,2)3)37-40-34(21-25-14-6-4-7-15-25)39-36(41-37)26-16-8-5-9-17-26/h4-20,22-24,35H,21H2,1-3H3/t24?,35-/m1/s1
InChIKeySHHABUNQRZEWIW-HPHDRJMSSA-N
MW544.70 g/mol
LogP8.73
Rot. Bonds4

About (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole

(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole (PubChem CID 137468971) has the molecular formula C38H32N4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole.

Molecular Properties

Compound Name(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole
PubChem CID137468971
Molecular FormulaC38H32N4
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole
SMILESCC1C=CC=C2[C@H]1c1cc3c4ccccc4n(-c4nc(Cc5ccccc5)nc(-c5ccccc5)n4)c3cc1C2(C)C
InChIInChI=1S/C38H32N4/c1-24-13-12-19-30-35(24)29-22-28-27-18-10-11-20-32(27)42(33(28)23-31(29)38(30,2)3)37-40-34(21-25-14-6-4-7-15-25)39-36(41-37)26-16-8-5-9-17-26/h4-20,22-24,35H,21H2,1-3H3/t24?,35-/m1/s1
InChIKeySHHABUNQRZEWIW-HPHDRJMSSA-N
XLogP8.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

22-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene
CID 177087060
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-naphthalen-1-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66804825
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18,19,19,20,20-hexamethyl-10-phenyl-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15,17(21),22-nonaene
CID 126598951
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8-trimethylindeno[2,1-b]carbazole
CID 170201877
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-9,10-dihydroindeno[2,1-b]carbazole
CID 126543755
2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66804832
23-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,17,18,18,19,19-hexamethyl-3-phenyl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),21-nonaene
CID 126598372
5-[2-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014487
5-[3-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014140
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole
CID 169037308
11-[4-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 169014141
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 169037504

Frequently Asked Questions

What is the IUPAC name of (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole?
The IUPAC name of (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole (CID 137468971) is (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole.
What is the SMILES notation for (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole?
The canonical SMILES for (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole is CC1C=CC=C2[C@H]1c1cc3c4ccccc4n(-c4nc(Cc5ccccc5)nc(-c5ccccc5)n4)c3cc1C2(C)C.
What is the InChIKey of (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole?
The InChIKey is SHHABUNQRZEWIW-HPHDRJMSSA-N. The full InChI is InChI=1S/C38H32N4/c1-24-13-12-19-30-35(24)29-22-28-27-18-10-11-20-32(27)42(33(28)23-31(29)38(30,2)3)37-40-34(21-25-14-6-4-7-15-25)39-36(41-37)26-16-8-5-9-17-26/h4-20,22-24,35H,21H2,1-3H3/t24?,35-/m1/s1.
What are the key properties of (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole?
(11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole has a molecular weight of 544.70 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-5-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)-7,7,11-trimethyl-11,11a-dihydroindeno[2,1-b]carbazole is sourced from PubChem (CID 137468971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).