12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C28H20N4 — CID 122464207

IUPAC12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1ccc1c3ccccc3n(-c3ncncn3)c21
InChIInChI=1S/C28H20N4/c1-28(2)21-13-11-17-7-3-4-8-18(17)24(21)25-22(28)14-12-20-19-9-5-6-10-23(19)32(26(20)25)27-30-15-29-16-31-27/h3-16H,1-2H3
InChIKeyQNPBPVCAQYXILZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.43
Rot. Bonds1

About 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 122464207) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID122464207
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1ccc1c3ccccc3n(-c3ncncn3)c21
InChIInChI=1S/C28H20N4/c1-28(2)21-13-11-17-7-3-4-8-18(17)24(21)25-22(28)14-12-20-19-9-5-6-10-23(19)32(26(20)25)27-30-15-29-16-31-27/h3-16H,1-2H3
InChIKeyQNPBPVCAQYXILZ-UHFFFAOYSA-N
XLogP6.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

11,12-bis(1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 58038296
24,24-dimethyl-3-(1,3,5-triazin-2-yl)-3-azahexacyclo[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 122464216
12,12-dimethyl-16-(1,3,5-triazin-2-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 122464208
14,14-dimethyl-9-(1,3,5-triazin-2-yl)-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;7,7-dimethyl-12-(1,3,5-triazin-2-yl)indeno[1,2-a]carbazole;7,7-dimethyl-5-(1,3,5-triazin-2-yl)indeno[2,1-b]carbazole;12,12-dimethyl-5-(1,3,5-triazin-2-yl)indeno[1,2-c]carbazole
CID 160620108
12,12-dimethyl-15-pyridin-2-yl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464128
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
7,7-dimethyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indeno[1,2-a]carbazole
CID 130209444
12,12-dimethyl-15-(1-phenylbenzimidazol-2-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464575
13,15-di(carbazol-9-yl)-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129129121
1-(7,7-dimethylbenzo[c]fluoren-10-yl)-9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 142571330
3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 130452314
14,14-dimethyl-9-(1-phenylbenzimidazol-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122464578

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 122464207) is 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is CC1(C)c2ccc3ccccc3c2-c2c1ccc1c3ccccc3n(-c3ncncn3)c21.
What is the InChIKey of 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is QNPBPVCAQYXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-28(2)21-13-11-17-7-3-4-8-18(17)24(21)25-22(28)14-12-20-19-9-5-6-10-23(19)32(26(20)25)27-30-15-29-16-31-27/h3-16H,1-2H3.
What are the key properties of 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 412.50 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 122464207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).