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

C28H20N4 — CID 122464208

IUPAC12,12-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
SMILESCC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ncncn1
InChIInChI=1S/C28H20N4/c1-28(2)23-14-25-22(13-21(23)20-12-11-17-7-3-4-8-18(17)26(20)28)19-9-5-6-10-24(19)32(25)27-30-15-29-16-31-27/h3-16H,1-2H3
InChIKeyDPPBAXMEBJQVOZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.43
Rot. Bonds1

About 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

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 (PubChem CID 122464208) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID122464208
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name12,12-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
SMILESCC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ncncn1
InChIInChI=1S/C28H20N4/c1-28(2)23-14-25-22(13-21(23)20-12-11-17-7-3-4-8-18(17)26(20)28)19-9-5-6-10-24(19)32(25)27-30-15-29-16-31-27/h3-16H,1-2H3
InChIKeyDPPBAXMEBJQVOZ-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-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 with MolForge

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Related Compounds

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-22-quinazolin-2-yl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464313
2-(12,12-dimethyl-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-undecaen-16-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146271012
2-(12,12-dimethyl-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-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
12,12-dimethyl-16-(19-phenyl-14,16,18,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-17-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 170542624
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
5-pyrimidin-2-yl-5'-(1,3,5-triazin-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 66805164
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7,8-trimethylindeno[2,1-b]carbazole
CID 170201877
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
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163649117
12,12-dimethyl-16-naphthalen-2-yl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122464085

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)c1ccccc1n3-c1ncncn1.
What is the InChIKey of 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?
The InChIKey is DPPBAXMEBJQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-28(2)23-14-25-22(13-21(23)20-12-11-17-7-3-4-8-18(17)26(20)28)19-9-5-6-10-24(19)32(25)27-30-15-29-16-31-27/h3-16H,1-2H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 122464208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).