3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

C24H12N6 — CID 139436235

IUPAC3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESc1ccc2c(c1)c1ccccc1c1c3nc4nccnc4nc3c3nccnc3c21
InChIInChI=1S/C24H12N6/c1-3-7-15-13(5-1)14-6-2-4-8-16(14)18-17(15)19-21(26-10-9-25-19)22-20(18)29-23-24(30-22)28-12-11-27-23/h1-12H
InChIKeyMFECGHURTVPYBH-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.98
Rot. Bonds

About 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (PubChem CID 139436235) has the molecular formula C24H12N6 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
PubChem CID139436235
Molecular FormulaC24H12N6
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESc1ccc2c(c1)c1ccccc1c1c3nc4nccnc4nc3c3nccnc3c21
InChIInChI=1S/C24H12N6/c1-3-7-15-13(5-1)14-6-2-4-8-16(14)18-17(15)19-21(26-10-9-25-19)22-20(18)29-23-24(30-22)28-12-11-27-23/h1-12H
InChIKeyMFECGHURTVPYBH-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 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene with MolForge

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Related Compounds

3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
CID 160505007
iridium(3+);bis(phenanthro[9,10-b]pyrazine)
CID 160728362
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
16,19-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 175569006
10-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;heptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;3,5,8,10-tetrazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile
CID 160968416
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
CID 176656067
ethane;6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 145351041
quinoxalino[2,3-f][1,7]phenanthroline;quinoxalino[2,3-f][1,10]phenanthroline
CID 118008961
6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 87476732
23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
CID 176764976
15,17,24,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 6612188
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457

Frequently Asked Questions

What is the IUPAC name of 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (CID 139436235) is 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is c1ccc2c(c1)c1ccccc1c1c3nc4nccnc4nc3c3nccnc3c21.
What is the InChIKey of 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The InChIKey is MFECGHURTVPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N6/c1-3-7-15-13(5-1)14-6-2-4-8-16(14)18-17(15)19-21(26-10-9-25-19)22-20(18)29-23-24(30-22)28-12-11-27-23/h1-12H.
What are the key properties of 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-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 3,5,8,10,13,16-hexazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 139436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).