3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene

C24H12N6 — CID 87114722

IUPAC3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2nc1c1nc2nnnnc2cc31
InChIInChI=1S/C24H12N6/c1-2-6-14-10-17-16(9-13(14)5-1)18-11-15-7-3-4-8-20(15)25-22(18)23-19(17)12-21-24(26-23)28-30-29-27-21/h1-12H
InChIKeyMDCIYXHEPARHMN-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.98
Rot. Bonds

About 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene

3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 87114722) has the molecular formula C24H12N6 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID87114722
Molecular FormulaC24H12N6
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2nc1c1nc2nnnnc2cc31
InChIInChI=1S/C24H12N6/c1-2-6-14-10-17-16(9-13(14)5-1)18-11-15-7-3-4-8-20(15)25-22(18)23-19(17)12-21-24(26-23)28-30-29-27-21/h1-12H
InChIKeyMDCIYXHEPARHMN-UHFFFAOYSA-N
XLogP4.98
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 87114722) is 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene is c1ccc2cc3c(cc2c1)c1cc2ccccc2nc1c1nc2nnnnc2cc31.
What is the InChIKey of 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is MDCIYXHEPARHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N6/c1-2-6-14-10-17-16(9-13(14)5-1)18-11-15-7-3-4-8-20(15)25-22(18)23-19(17)12-21-24(26-23)28-30-29-27-21/h1-12H.
What are the key properties of 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene?
3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 384.40 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 87114722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).