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

C28H10N6 — CID 58084949

IUPAC6,7-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
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54
InChIInChI=1S/C28H10N6/c1-29-25-26(30-2)34-28-27(33-25)31-23-18-11-9-16-14-7-3-5-13-6-4-8-15(20(13)14)17-10-12-19(24(23)32-28)22(18)21(16)17/h3-12H
InChIKeyNPEAPWFYDMSOHT-UHFFFAOYSA-N
MW430.43 g/mol
LogP7.22
Rot. Bonds

About 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

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 (PubChem CID 58084949) has the molecular formula C28H10N6 and a molecular weight of 430.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID58084949
Molecular FormulaC28H10N6
Molecular Weight430.43 g/mol
Exact Mass430.10
IUPAC Name6,7-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
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54
InChIInChI=1S/C28H10N6/c1-29-25-26(30-2)34-28-27(33-25)31-23-18-11-9-16-14-7-3-5-13-6-4-8-15(20(13)14)17-10-12-19(24(23)32-28)22(18)21(16)17/h3-12H
InChIKeyNPEAPWFYDMSOHT-UHFFFAOYSA-N
XLogP7.22
TPSA60.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
3,4-dimethylperylene
CID 20583839
3,10-bis(2-methylphenyl)octacyclo[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
CID 59642501
3,6-di(perylen-3-yl)-1,8-naphthyridine
CID 58771597
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc2c4cccc5cccc(c6ccc-3c1c62)c54.
What is the InChIKey of 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?
The InChIKey is NPEAPWFYDMSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10N6/c1-29-25-26(30-2)34-28-27(33-25)31-23-18-11-9-16-14-7-3-5-13-6-4-8-15(20(13)14)17-10-12-19(24(23)32-28)22(18)21(16)17/h3-12H.
What are the key properties of 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?
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 has a molecular weight of 430.43 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58084949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).