3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene

C21H16N4 — CID 155082278

IUPAC3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3nc4n(C)c5ccccc5n4c3c21
InChIInChI=1S/C21H16N4/c1-23-16-8-4-3-7-13(16)14-11-12-15-20(19(14)23)25-18-10-6-5-9-17(18)24(2)21(25)22-15/h3-12H,1-2H3
InChIKeyUBXACPCUIYXNAX-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.62
Rot. Bonds

About 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene

3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene (PubChem CID 155082278) has the molecular formula C21H16N4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene.

Molecular Properties

Compound Name3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene
PubChem CID155082278
Molecular FormulaC21H16N4
Molecular Weight324.39 g/mol
Exact Mass324.14
IUPAC Name3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3nc4n(C)c5ccccc5n4c3c21
InChIInChI=1S/C21H16N4/c1-23-16-8-4-3-7-13(16)14-11-12-15-20(19(14)23)25-18-10-6-5-9-17(18)24(2)21(25)22-15/h3-12H,1-2H3
InChIKeyUBXACPCUIYXNAX-UHFFFAOYSA-N
XLogP4.62
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene with MolForge

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Related Compounds

3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 155082006
16-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,14,17,19,21-decaene
CID 155082216
16-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene
CID 155082129
5-methylbenzimidazolo[2,1-b]quinazolin-12-one
CID 13458566
12-ethyl-11-methylindolo[2,3-a]carbazole
CID 90350910
9,23-dimethyl-9,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082186
4-carbazol-9-yl-6-methylbenzimidazolo[1,2-a]benzimidazole
CID 164714389
8,30-dimethyl-5,8,27,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene;14,36-dimethyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 165023613
16,38-dimethyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 146497438
5,8,9-trimethylbenzimidazolo[2,1-b]quinazolin-12-one
CID 102452373
ethane;1,2,9-trimethylcarbazole
CID 160838686
1,2-diethyl-9-methylcarbazole
CID 174753838

Frequently Asked Questions

What is the IUPAC name of 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene?
The IUPAC name of 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene (CID 155082278) is 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene.
What is the SMILES notation for 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene?
The canonical SMILES for 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene is Cn1c2ccccc2c2ccc3nc4n(C)c5ccccc5n4c3c21.
What is the InChIKey of 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene?
The InChIKey is UBXACPCUIYXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4/c1-23-16-8-4-3-7-13(16)14-11-12-15-20(19(14)23)25-18-10-6-5-9-17(18)24(2)21(25)22-15/h3-12H,1-2H3.
What are the key properties of 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene?
3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene has a molecular weight of 324.39 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dimethyl-3,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,14,17,19,21-decaene is sourced from PubChem (CID 155082278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).