9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C45H33N3 — CID 102444549

IUPAC9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(Cn2c3ccccc3c3c2c2c4ccccc4n(Cc4ccccc4)c2c2c4ccccc4n(Cc4ccccc4)c32)cc1
InChIInChI=1S/C45H33N3/c1-4-16-31(17-5-1)28-46-37-25-13-10-22-34(37)40-43(46)41-35-23-11-14-26-38(35)47(29-32-18-6-2-7-19-32)45(41)42-36-24-12-15-27-39(36)48(44(40)42)30-33-20-8-3-9-21-33/h1-27H,28-30H2
InChIKeyLEJSNQRFNCDSNP-UHFFFAOYSA-N
MW615.78 g/mol
LogP11.16
Rot. Bonds6

About 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 102444549) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID102444549
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(Cn2c3ccccc3c3c2c2c4ccccc4n(Cc4ccccc4)c2c2c4ccccc4n(Cc4ccccc4)c32)cc1
InChIInChI=1S/C45H33N3/c1-4-16-31(17-5-1)28-46-37-25-13-10-22-34(37)40-43(46)41-35-23-11-14-26-38(35)47(29-32-18-6-2-7-19-32)45(41)42-36-24-12-15-27-39(36)48(44(40)42)30-33-20-8-3-9-21-33/h1-27H,28-30H2
InChIKeyLEJSNQRFNCDSNP-UHFFFAOYSA-N
XLogP11.16
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 102444549) is 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(Cn2c3ccccc3c3c2c2c4ccccc4n(Cc4ccccc4)c2c2c4ccccc4n(Cc4ccccc4)c32)cc1.
What is the InChIKey of 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is LEJSNQRFNCDSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-4-16-31(17-5-1)28-46-37-25-13-10-22-34(37)40-43(46)41-35-23-11-14-26-38(35)47(29-32-18-6-2-7-19-32)45(41)42-36-24-12-15-27-39(36)48(44(40)42)30-33-20-8-3-9-21-33/h1-27H,28-30H2.
What are the key properties of 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 615.78 g/mol, XLogP of 11.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-tribenzyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 102444549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).