11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

C21H16N2 — CID 132570511

IUPAC11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
SMILESCCc1ccc2c3ccccc3c3nc4ccccn4c3c2c1
InChIInChI=1S/C21H16N2/c1-2-14-10-11-16-15-7-3-4-8-17(15)20-21(18(16)13-14)23-12-6-5-9-19(23)22-20/h3-13H,2H2,1H3
InChIKeyATIVGHUJJYDXKH-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.36
Rot. Bonds1

About 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (PubChem CID 132570511) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.

Molecular Properties

Compound Name11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
PubChem CID132570511
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
SMILESCCc1ccc2c3ccccc3c3nc4ccccn4c3c2c1
InChIInChI=1S/C21H16N2/c1-2-14-10-11-16-15-7-3-4-8-17(15)20-21(18(16)13-14)23-12-6-5-9-19(23)22-20/h3-13H,2H2,1H3
InChIKeyATIVGHUJJYDXKH-UHFFFAOYSA-N
XLogP5.36
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene with MolForge

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Related Compounds

11-chloro-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
CID 132570518
2-[(4-ethylphenyl)methyl]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 82223320
2,9-dinaphthalen-1-yl-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
CID 58121796
8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one
CID 616556
5-methoxy-8,9-bis(4-methylphenyl)-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 132562122
9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392950
9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325587
8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 177392825
2-ethyl-9,10-dimethylideneanthracene
CID 142246344
N-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-amine
CID 10086717
7,9-diethylbenzo[a]anthracene
CID 91740932
15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
CID 122533742

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The IUPAC name of 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (CID 132570511) is 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.
What is the SMILES notation for 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The canonical SMILES for 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is CCc1ccc2c3ccccc3c3nc4ccccn4c3c2c1.
What is the InChIKey of 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The InChIKey is ATIVGHUJJYDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c1-2-14-10-11-16-15-7-3-4-8-17(15)20-21(18(16)13-14)23-12-6-5-9-19(23)22-20/h3-13H,2H2,1H3.
What are the key properties of 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene has a molecular weight of 296.37 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 132570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).