3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile

C28H10N6 — CID 88908490

IUPAC3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile
SMILESN#Cc1nc2nc3c(nc2nc1C#N)-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54
InChIInChI=1S/C28H10N6/c29-11-20-21(12-30)32-28-27(31-20)33-25-18-9-7-16-14-5-1-3-13-4-2-6-15(22(13)14)17-8-10-19(26(25)34-28)24(18)23(16)17/h1-10H
InChIKeyXNSYLKWNOGKHIV-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.86
Rot. Bonds

About 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile

3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile (PubChem CID 88908490) has the molecular formula C28H10N6 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile
PubChem CID88908490
Molecular FormulaC28H10N6
Molecular Weight430.43 g/mol
Exact Mass430.10
IUPAC Name3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile
SMILESN#Cc1nc2nc3c(nc2nc1C#N)-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54
InChIInChI=1S/C28H10N6/c29-11-20-21(12-30)32-28-27(31-20)33-25-18-9-7-16-14-5-1-3-13-4-2-6-15(22(13)14)17-8-10-19(26(25)34-28)24(18)23(16)17/h1-10H
InChIKeyXNSYLKWNOGKHIV-UHFFFAOYSA-N
XLogP5.86
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.86
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-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-diisocyano-3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 58084949
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
16-phosphahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 163662385
4-carbazol-9-yl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413747
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
4,6-bis(4-carbazol-9-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413454
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
CID 58084878
4-phenoxazin-10-yl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413661
acenaphthyleno[1,2-b]quinoxaline-9,10-dicarbonitrile
CID 627610
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene
CID 155812910

Frequently Asked Questions

What is the IUPAC name of 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile?
The IUPAC name of 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile (CID 88908490) is 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile.
What is the SMILES notation for 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile?
The canonical SMILES for 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile is N#Cc1nc2nc3c(nc2nc1C#N)-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54.
What is the InChIKey of 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile?
The InChIKey is XNSYLKWNOGKHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10N6/c29-11-20-21(12-30)32-28-27(31-20)33-25-18-9-7-16-14-5-1-3-13-4-2-6-15(22(13)14)17-8-10-19(26(25)34-28)24(18)23(16)17/h1-10H.
What are the key properties of 3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile?
3,5,8,10-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile has a molecular weight of 430.43 g/mol, XLogP of 5.86, 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-tetrazaoctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene-6,7-dicarbonitrile is sourced from PubChem (CID 88908490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).