9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C29H26N2 — CID 170280189

IUPAC9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESCc1ccc(C)c(-n2c3ccc(C)cc3c3c4c5cc(C)ccc5n(C)c4ccc32)c1
InChIInChI=1S/C29H26N2/c1-17-7-10-23-21(14-17)28-25(30(23)5)12-13-26-29(28)22-15-18(2)8-11-24(22)31(26)27-16-19(3)6-9-20(27)4/h6-16H,1-5H3
InChIKeyIQAZOUKVBZRUER-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.66
Rot. Bonds1

About 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 170280189) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
PubChem CID170280189
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESCc1ccc(C)c(-n2c3ccc(C)cc3c3c4c5cc(C)ccc5n(C)c4ccc32)c1
InChIInChI=1S/C29H26N2/c1-17-7-10-23-21(14-17)28-25(30(23)5)12-13-26-29(28)22-15-18(2)8-11-24(22)31(26)27-16-19(3)6-9-20(27)4/h6-16H,1-5H3
InChIKeyIQAZOUKVBZRUER-UHFFFAOYSA-N
XLogP7.66
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The IUPAC name of 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 170280189) is 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.
What is the SMILES notation for 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The canonical SMILES for 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is Cc1ccc(C)c(-n2c3ccc(C)cc3c3c4c5cc(C)ccc5n(C)c4ccc32)c1.
What is the InChIKey of 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The InChIKey is IQAZOUKVBZRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-17-7-10-23-21(14-17)28-25(30(23)5)12-13-26-29(28)22-15-18(2)8-11-24(22)31(26)27-16-19(3)6-9-20(27)4/h6-16H,1-5H3.
What are the key properties of 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 402.54 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylphenyl)-5,14,18-trimethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 170280189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).