3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene

C57H57N5 — CID 126598379

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene
SMILESCC1(C)c2cc3c4ccc5c6cc7c(cc6n(-c6nc(-c8ccccc8)nc(-c8ccccc8)n6)c5c4n(-c4ccccc4)c3cc2C(C)(C)C1(C)C)C(C)(C)C(C)(C)C7(C)C
InChIInChI=1S/C57H57N5/c1-52(2)41-30-39-37-28-29-38-40-31-42-44(55(7,8)57(11,12)53(42,3)4)33-46(40)62(51-59-49(34-22-16-13-17-23-34)58-50(60-51)35-24-18-14-19-25-35)48(38)47(37)61(36-26-20-15-21-27-36)45(39)32-43(41)54(5,6)56(52,9)10/h13-33H,1-12H3
InChIKeyHOOWCSMTSSTDLB-UHFFFAOYSA-N
MW812.12 g/mol
LogP14.59
Rot. Bonds4

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene (PubChem CID 126598379) has the molecular formula C57H57N5 and a molecular weight of 812.12 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene
PubChem CID126598379
Molecular FormulaC57H57N5
Molecular Weight812.12 g/mol
Exact Mass811.46
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene
SMILESCC1(C)c2cc3c4ccc5c6cc7c(cc6n(-c6nc(-c8ccccc8)nc(-c8ccccc8)n6)c5c4n(-c4ccccc4)c3cc2C(C)(C)C1(C)C)C(C)(C)C(C)(C)C7(C)C
InChIInChI=1S/C57H57N5/c1-52(2)41-30-39-37-28-29-38-40-31-42-44(55(7,8)57(11,12)53(42,3)4)33-46(40)62(51-59-49(34-22-16-13-17-23-34)58-50(60-51)35-24-18-14-19-25-35)48(38)47(37)61(36-26-20-15-21-27-36)45(39)32-43(41)54(5,6)56(52,9)10/h13-33H,1-12H3
InChIKeyHOOWCSMTSSTDLB-UHFFFAOYSA-N
XLogP14.59
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.12
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene with MolForge

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Related Compounds

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
23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 126598687
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
11-(1,1,2,2,3,3-hexamethylinden-5-yl)-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 167268585
3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
CID 177086962
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122523984
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[4-[4-(1,1,2,2,3,3-hexamethylinden-4-yl)phenyl]phenyl]indolo[2,3-a]carbazole
CID 167268031
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
3,8,11-triphenyl-12-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164799955
11-[4-[3-(1,1,2,2,3,3-hexamethylinden-4-yl)phenyl]phenyl]-12-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 167268014
24-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
CID 177087020

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene (CID 126598379) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene is CC1(C)c2cc3c4ccc5c6cc7c(cc6n(-c6nc(-c8ccccc8)nc(-c8ccccc8)n6)c5c4n(-c4ccccc4)c3cc2C(C)(C)C1(C)C)C(C)(C)C(C)(C)C7(C)C.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene?
The InChIKey is HOOWCSMTSSTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N5/c1-52(2)41-30-39-37-28-29-38-40-31-42-44(55(7,8)57(11,12)53(42,3)4)33-46(40)62(51-59-49(34-22-16-13-17-23-34)58-50(60-51)35-24-18-14-19-25-35)48(38)47(37)61(36-26-20-15-21-27-36)45(39)32-43(41)54(5,6)56(52,9)10/h13-33H,1-12H3.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene has a molecular weight of 812.12 g/mol, XLogP of 14.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8,8,9,9,20,20,21,21,22,22-dodecamethyl-26-phenyl-3,26-diazaheptacyclo[14.10.0.02,13.04,12.06,10.017,25.019,23]hexacosa-1(16),2(13),4,6(10),11,14,17,19(23),24-nonaene is sourced from PubChem (CID 126598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).