11-tert-butyl-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

C69H60N6 — CID 139192905

IUPAC11-tert-butyl-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
SMILESCC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1
InChIInChI=1S/3C23H20N2/c3*1-23(2,3)15-11-12-17-16-8-4-5-9-18(16)21-22(19(17)14-15)25-13-7-6-10-20(25)24-21/h3*4-14H,1-3H3
InChIKeyWBTIASKESPYTGZ-UHFFFAOYSA-N
MW973.28 g/mol
LogP18.27
Rot. Bonds

About 11-tert-butyl-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-tert-butyl-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 139192905) has the molecular formula C69H60N6 and a molecular weight of 973.28 g/mol. Its IUPAC name is 11-tert-butyl-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-tert-butyl-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 CID139192905
Molecular FormulaC69H60N6
Molecular Weight973.28 g/mol
Exact Mass972.49
IUPAC Name11-tert-butyl-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
SMILESCC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1
InChIInChI=1S/3C23H20N2/c3*1-23(2,3)15-11-12-17-16-8-4-5-9-18(16)21-22(19(17)14-15)25-13-7-6-10-20(25)24-21/h3*4-14H,1-3H3
InChIKeyWBTIASKESPYTGZ-UHFFFAOYSA-N
XLogP18.27
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.28
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-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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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-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-tert-butyl-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 139192905) is 11-tert-butyl-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-tert-butyl-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-tert-butyl-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 CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.CC(C)(C)c1ccc2c3ccccc3c3nc4ccccn4c3c2c1.
What is the InChIKey of 11-tert-butyl-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 WBTIASKESPYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H20N2/c3*1-23(2,3)15-11-12-17-16-8-4-5-9-18(16)21-22(19(17)14-15)25-13-7-6-10-20(25)24-21/h3*4-14H,1-3H3.
What are the key properties of 11-tert-butyl-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-tert-butyl-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 973.28 g/mol, XLogP of 18.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-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 139192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).