11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C34H29N3 — CID 71110213

IUPAC11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1ccc(-c4ccccc4)nc1N3c1nc(-c3ccccc3)ccc1C2
InChIInChI=1S/C34H29N3/c1-34(2,3)28-20-26-18-24-14-16-29(22-10-6-4-7-11-22)35-32(24)37-31(26)27(21-28)19-25-15-17-30(36-33(25)37)23-12-8-5-9-13-23/h4-17,20-21H,18-19H2,1-3H3
InChIKeyUKUSNPJDRLUHMB-UHFFFAOYSA-N
MW479.63 g/mol
LogP8.39
Rot. Bonds2

About 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 71110213) has the molecular formula C34H29N3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID71110213
Molecular FormulaC34H29N3
Molecular Weight479.63 g/mol
Exact Mass479.24
IUPAC Name11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1ccc(-c4ccccc4)nc1N3c1nc(-c3ccccc3)ccc1C2
InChIInChI=1S/C34H29N3/c1-34(2,3)28-20-26-18-24-14-16-29(22-10-6-4-7-11-22)35-32(24)37-31(26)27(21-28)19-25-15-17-30(36-33(25)37)23-12-8-5-9-13-23/h4-17,20-21H,18-19H2,1-3H3
InChIKeyUKUSNPJDRLUHMB-UHFFFAOYSA-N
XLogP8.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 71110213) is 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)Cc1ccc(-c4ccccc4)nc1N3c1nc(-c3ccccc3)ccc1C2.
What is the InChIKey of 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is UKUSNPJDRLUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3/c1-34(2,3)28-20-26-18-24-14-16-29(22-10-6-4-7-11-22)35-32(24)37-31(26)27(21-28)19-25-15-17-30(36-33(25)37)23-12-8-5-9-13-23/h4-17,20-21H,18-19H2,1-3H3.
What are the key properties of 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 479.63 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 71110213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).