13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene

C28H19N5 — CID 146652312

IUPAC13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
SMILESCc1cc(C)cc(-c2cc3c4c(c2)n2c5ccccc5nc2n4c2nc4ccccc4n32)c1
InChIInChI=1S/C28H19N5/c1-16-11-17(2)13-18(12-16)19-14-24-26-25(15-19)32-23-10-6-4-8-21(23)30-28(32)33(26)27-29-20-7-3-5-9-22(20)31(24)27/h3-15H,1-2H3
InChIKeyBENMANOAWYUTDL-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.42
Rot. Bonds1

About 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene

13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene (PubChem CID 146652312) has the molecular formula C28H19N5 and a molecular weight of 425.50 g/mol. Its IUPAC name is 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene.

Molecular Properties

Compound Name13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
PubChem CID146652312
Molecular FormulaC28H19N5
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
SMILESCc1cc(C)cc(-c2cc3c4c(c2)n2c5ccccc5nc2n4c2nc4ccccc4n32)c1
InChIInChI=1S/C28H19N5/c1-16-11-17(2)13-18(12-16)19-14-24-26-25(15-19)32-23-10-6-4-8-21(23)30-28(32)33(26)27-29-20-7-3-5-9-22(20)31(24)27/h3-15H,1-2H3
InChIKeyBENMANOAWYUTDL-UHFFFAOYSA-N
XLogP6.42
TPSA39.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene with MolForge

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Related Compounds

7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene
CID 146652576
13-(9,9-dimethylfluoren-4-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 146652303
5-methyl-2-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 123753360
13-(3,5-diphenylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(3-phenyl-4-propan-2-ylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(3-phenyl-5-propan-2-ylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(5-phenyl-2-propan-2-ylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 161365528
13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
CID 153016646
1,2,3-trimethylimidazo[1,2-a]benzimidazole
CID 157483248
5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
2,3-dimethyl-1-phenylimidazo[1,2-a]benzimidazole
CID 158748738
13-carbazol-9-yl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(3,6-ditert-butylcarbazol-9-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(9-phenylcarbazol-2-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(9-phenylcarbazol-4-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 158801005
5-[4-(4-phenylphenyl)phenyl]-2-[5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947989
3-phenyl-1-(3-phenyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 11236662

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene?
The IUPAC name of 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene (CID 146652312) is 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene.
What is the SMILES notation for 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene?
The canonical SMILES for 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene is Cc1cc(C)cc(-c2cc3c4c(c2)n2c5ccccc5nc2n4c2nc4ccccc4n32)c1.
What is the InChIKey of 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene?
The InChIKey is BENMANOAWYUTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5/c1-16-11-17(2)13-18(12-16)19-14-24-26-25(15-19)32-23-10-6-4-8-21(23)30-28(32)33(26)27-29-20-7-3-5-9-22(20)31(24)27/h3-15H,1-2H3.
What are the key properties of 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene?
13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene has a molecular weight of 425.50 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene is sourced from PubChem (CID 146652312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).