7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene

C30H19N — CID 157186918

IUPAC7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4ccccc4n4cccc4c2c1-3
InChIInChI=1S/C30H19N/c1-2-7-22-18(6-1)14-20-17-26-21(16-25(20)22)15-19-11-12-24-23-8-3-4-9-27(23)31-13-5-10-28(31)30(24)29(19)26/h1-13,16-17H,14-15H2
InChIKeyDEXSGZORMZGPSI-UHFFFAOYSA-N
MW393.49 g/mol
LogP7.39
Rot. Bonds

About 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene

7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene (PubChem CID 157186918) has the molecular formula C30H19N and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

Compound Name7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene
PubChem CID157186918
Molecular FormulaC30H19N
Molecular Weight393.49 g/mol
Exact Mass393.15
IUPAC Name7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4ccccc4n4cccc4c2c1-3
InChIInChI=1S/C30H19N/c1-2-7-22-18(6-1)14-20-17-26-21(16-25(20)22)15-19-11-12-24-23-8-3-4-9-27(23)31-13-5-10-28(31)30(24)29(19)26/h1-13,16-17H,14-15H2
InChIKeyDEXSGZORMZGPSI-UHFFFAOYSA-N
XLogP7.39
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene with MolForge

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Related Compounds

24-azahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14,16,18,20,22-undecaene
CID 158281474
15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene
CID 157310210
2-azahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7,9,11,14,16,18,20,23-undecaene;24-azahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14,16,18,20,22-undecaene;24-azahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene;19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene;19-azaoctacyclo[18.11.0.02,14.05,13.06,11.015,19.021,29.022,27]hentriaconta-1(20),2(14),3,5(13),6,8,10,15,17,21(29),22,24,26,30-tetradecaene;ethane;methane
CID 158281471
15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene;15-azaoctacyclo[18.11.0.02,14.04,12.06,11.015,19.021,29.022,27]hentriaconta-1(20),2(14),3,6,8,10,12,16,18,21(29),22,24,26,30-tetradecaene;19-azaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene;19-azaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.022,30.024,29]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21,24,26,28,30-tetradecaene;ethane;methane
CID 157310207
4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene
CID 158724438
19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene
CID 158281476
5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene
CID 161373719
27-azanonacyclo[17.14.1.02,17.03,15.05,13.06,11.021,26.027,34.028,33]tetratriaconta-1(34),2(17),3(15),4,6,8,10,13,18,21,23,25,28,30,32-pentadecaene
CID 167606385
nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
24,27,34-triazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157471106
15-azaoctacyclo[18.11.0.02,14.05,13.06,11.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5(13),6,8,10,16,18,21(29),23,25,27,30-tetradecaene
CID 157307894
4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene
CID 161060801

Frequently Asked Questions

What is the IUPAC name of 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene?
The IUPAC name of 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene (CID 157186918) is 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene.
What is the SMILES notation for 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene?
The canonical SMILES for 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4ccccc4n4cccc4c2c1-3.
What is the InChIKey of 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene?
The InChIKey is DEXSGZORMZGPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N/c1-2-7-22-18(6-1)14-20-17-26-21(16-25(20)22)15-19-11-12-24-23-8-3-4-9-27(23)31-13-5-10-28(31)30(24)29(19)26/h1-13,16-17H,14-15H2.
What are the key properties of 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene?
7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene has a molecular weight of 393.49 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 157186918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).