27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene

C33H20N2 — CID 158625674

IUPAC27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccccc3n3c4ccccc4nc3c12
InChIInChI=1S/C33H20N2/c1-2-8-20-19(7-1)17-26-21(20)13-14-22-23-15-16-25-24-9-3-5-11-30(24)35-31-12-6-4-10-29(31)34-33(35)32(25)28(23)18-27(22)26/h1-16H,17-18H2
InChIKeyLGUZBBPKMBQGSG-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.94
Rot. Bonds

About 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene

27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene (PubChem CID 158625674) has the molecular formula C33H20N2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene
PubChem CID158625674
Molecular FormulaC33H20N2
Molecular Weight444.54 g/mol
Exact Mass444.16
IUPAC Name27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccccc3n3c4ccccc4nc3c12
InChIInChI=1S/C33H20N2/c1-2-8-20-19(7-1)17-26-21(20)13-14-22-23-15-16-25-24-9-3-5-11-30(24)35-31-12-6-4-10-29(31)34-33(35)32(25)28(23)18-27(22)26/h1-16H,17-18H2
InChIKeyLGUZBBPKMBQGSG-UHFFFAOYSA-N
XLogP7.94
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene with MolForge

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Related Compounds

25,27,34-triazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157201442
2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
CID 159976359
3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21,23,25,27,30,32,34-hexadecaene;ethane
CID 159368269
25,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 157124269
22,27,34-triazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157198023
3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),21,23,25-tridecaene
CID 159713710
24,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158420191
22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158211210
22,27,31,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 157424603
1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 149183864
32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene
CID 129281794
22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 160725206

Frequently Asked Questions

What is the IUPAC name of 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene?
The IUPAC name of 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene (CID 158625674) is 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene.
What is the SMILES notation for 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene?
The canonical SMILES for 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccccc3n3c4ccccc4nc3c12.
What is the InChIKey of 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene?
The InChIKey is LGUZBBPKMBQGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2/c1-2-8-20-19(7-1)17-26-21(20)13-14-22-23-15-16-25-24-9-3-5-11-30(24)35-31-12-6-4-10-29(31)34-33(35)32(25)28(23)18-27(22)26/h1-16H,17-18H2.
What are the key properties of 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene?
27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene has a molecular weight of 444.54 g/mol, XLogP of 7.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27,34-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,28,30,32,34-hexadecaene is sourced from PubChem (CID 158625674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).