3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

C21H16N4 — CID 155082006

IUPAC3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3c(c21)n(C)c1nc2ccccc2n31
InChIInChI=1S/C21H16N4/c1-23-16-9-5-3-7-13(16)14-11-12-18-20(19(14)23)24(2)21-22-15-8-4-6-10-17(15)25(18)21/h3-12H,1-2H3
InChIKeyVANDQXJZIIOXIF-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.62
Rot. Bonds

About 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (PubChem CID 155082006) has the molecular formula C21H16N4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

Molecular Properties

Compound Name3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
PubChem CID155082006
Molecular FormulaC21H16N4
Molecular Weight324.39 g/mol
Exact Mass324.14
IUPAC Name3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3c(c21)n(C)c1nc2ccccc2n31
InChIInChI=1S/C21H16N4/c1-23-16-9-5-3-7-13(16)14-11-12-18-20(19(14)23)24(2)21-22-15-8-4-6-10-17(15)25(18)21/h3-12H,1-2H3
InChIKeyVANDQXJZIIOXIF-UHFFFAOYSA-N
XLogP4.62
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The IUPAC name of 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (CID 155082006) is 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.
What is the SMILES notation for 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The canonical SMILES for 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is Cn1c2ccccc2c2ccc3c(c21)n(C)c1nc2ccccc2n31.
What is the InChIKey of 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The InChIKey is VANDQXJZIIOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4/c1-23-16-9-5-3-7-13(16)14-11-12-18-20(19(14)23)24(2)21-22-15-8-4-6-10-17(15)25(18)21/h3-12H,1-2H3.
What are the key properties of 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene has a molecular weight of 324.39 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 155082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).