10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C21H18N4 — CID 153277940

IUPAC10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1nc3nccnc3n21
InChIInChI=1S/C21H18N4/c1-21(2,3)13-8-9-17-16(12-13)14-6-4-5-7-15(14)19-24-18-20(25(17)19)23-11-10-22-18/h4-12H,1-3H3
InChIKeyRCKSSGNZIWAHPR-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.88
Rot. Bonds

About 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 153277940) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID153277940
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1nc3nccnc3n21
InChIInChI=1S/C21H18N4/c1-21(2,3)13-8-9-17-16(12-13)14-6-4-5-7-15(14)19-24-18-20(25(17)19)23-11-10-22-18/h4-12H,1-3H3
InChIKeyRCKSSGNZIWAHPR-UHFFFAOYSA-N
XLogP4.88
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene with MolForge

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Related Compounds

26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
CID 122393458
4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611505
20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
CID 158948075
26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile
CID 122393453
10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
CID 58162571
5,10-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 102489233
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
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4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611199
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3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
CID 164805533
CID 164805533

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 153277940) is 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is CC(C)(C)c1ccc2c(c1)c1ccccc1c1nc3nccnc3n21.
What is the InChIKey of 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is RCKSSGNZIWAHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-21(2,3)13-8-9-17-16(12-13)14-6-4-5-7-15(14)19-24-18-20(25(17)19)23-11-10-22-18/h4-12H,1-3H3.
What are the key properties of 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 326.40 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 153277940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).