12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C21H16N2 — CID 164748888

IUPAC12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCC1(C)c2nc3ccccc3nc2-c2cccc3cccc1c23
InChIInChI=1S/C21H16N2/c1-21(2)15-10-6-8-13-7-5-9-14(18(13)15)19-20(21)23-17-12-4-3-11-16(17)22-19/h3-12H,1-2H3
InChIKeyBUKXOCJVFWUDGW-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.09
Rot. Bonds

About 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164748888) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID164748888
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCC1(C)c2nc3ccccc3nc2-c2cccc3cccc1c23
InChIInChI=1S/C21H16N2/c1-21(2)15-10-6-8-13-7-5-9-14(18(13)15)19-20(21)23-17-12-4-3-11-16(17)22-19/h3-12H,1-2H3
InChIKeyBUKXOCJVFWUDGW-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 164748474
(16,16-dimethyl-2-trimethylsilyl-24-oxa-7,14-diazahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaen-20-yl)-trimethylsilane
CID 164815091
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
11,11-dimethyl-10-(4-phenanthren-9-ylphenyl)indeno[1,2-b]quinoline
CID 139567371
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
CID 140780244
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
1,3-diethyl-1-methylbenzo[de]isoquinoline
CID 141189562
spiro[chromene-4,11'-indeno[1,2-b]quinoxaline]
CID 122374927
16,16-dimethyl-24-selena-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814707
12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567117

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164748888) is 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is CC1(C)c2nc3ccccc3nc2-c2cccc3cccc1c23.
What is the InChIKey of 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is BUKXOCJVFWUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c1-21(2)15-10-6-8-13-7-5-9-14(18(13)15)19-20(21)23-17-12-4-3-11-16(17)22-19/h3-12H,1-2H3.
What are the key properties of 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 296.37 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164748888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).