7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C34H14N6O2 — CID 20674036

IUPAC7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccnc3n12)c46)c(=O)n1c2ncccc2nc51
InChIInChI=1S/C34H14N6O2/c41-33-21-11-7-17-16-6-10-20-28-22(34(42)40-30(20)38-24-4-2-14-36-32(24)40)12-8-18(26(16)28)15-5-9-19(27(21)25(15)17)29-37-23-3-1-13-35-31(23)39(29)33/h1-14H
InChIKeyONVYHJYYHZFCMU-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.03
Rot. Bonds

About 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 20674036) has the molecular formula C34H14N6O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID20674036
Molecular FormulaC34H14N6O2
Molecular Weight538.53 g/mol
Exact Mass538.12
IUPAC Name7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccnc3n12)c46)c(=O)n1c2ncccc2nc51
InChIInChI=1S/C34H14N6O2/c41-33-21-11-7-17-16-6-10-20-28-22(34(42)40-30(20)38-24-4-2-14-36-32(24)40)12-8-18(26(16)28)15-5-9-19(27(21)25(15)17)29-37-23-3-1-13-35-31(23)39(29)33/h1-14H
InChIKeyONVYHJYYHZFCMU-UHFFFAOYSA-N
XLogP6.03
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 20674036) is 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccnc3n12)c46)c(=O)n1c2ncccc2nc51.
What is the InChIKey of 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is ONVYHJYYHZFCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14N6O2/c41-33-21-11-7-17-16-6-10-20-28-22(34(42)40-30(20)38-24-4-2-14-36-32(24)40)12-8-18(26(16)28)15-5-9-19(27(21)25(15)17)29-37-23-3-1-13-35-31(23)39(29)33/h1-14H.
What are the key properties of 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 538.53 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,14,25,30,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 20674036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).