2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one

C29H16N2O — CID 146639154

IUPAC2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
SMILESO=c1c2cc3c4ccccc4c4ccccc4c3n2c2cccc3c4ccccc4n1c32
InChIInChI=1S/C29H16N2O/c32-29-26-16-23-19-10-2-1-8-17(19)18-9-3-4-12-21(18)27(23)30(26)25-15-7-13-22-20-11-5-6-14-24(20)31(29)28(22)25/h1-16H
InChIKeyVBYVMJKUBRNZJE-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.76
Rot. Bonds

About 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one

2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one (PubChem CID 146639154) has the molecular formula C29H16N2O and a molecular weight of 408.46 g/mol. Its IUPAC name is 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one.

Molecular Properties

Compound Name2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
PubChem CID146639154
Molecular FormulaC29H16N2O
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
SMILESO=c1c2cc3c4ccccc4c4ccccc4c3n2c2cccc3c4ccccc4n1c32
InChIInChI=1S/C29H16N2O/c32-29-26-16-23-19-10-2-1-8-17(19)18-9-3-4-12-21(18)27(23)30(26)25-15-7-13-22-20-11-5-6-14-24(20)31(29)28(22)25/h1-16H
InChIKeyVBYVMJKUBRNZJE-UHFFFAOYSA-N
XLogP6.76
TPSA25.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one with MolForge

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Related Compounds

19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
CID 166768796
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 166692123
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 170037845
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
11-[2-(2-carbazol-9-ylphenyl)phenyl]-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5,7,9,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811672

Frequently Asked Questions

What is the IUPAC name of 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one?
The IUPAC name of 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one (CID 146639154) is 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one.
What is the SMILES notation for 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one?
The canonical SMILES for 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one is O=c1c2cc3c4ccccc4c4ccccc4c3n2c2cccc3c4ccccc4n1c32.
What is the InChIKey of 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one?
The InChIKey is VBYVMJKUBRNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O/c32-29-26-16-23-19-10-2-1-8-17(19)18-9-3-4-12-21(18)27(23)30(26)25-15-7-13-22-20-11-5-6-14-24(20)31(29)28(22)25/h1-16H.
What are the key properties of 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one?
2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one has a molecular weight of 408.46 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one is sourced from PubChem (CID 146639154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).