21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene

C33H20N2 — CID 161080831

IUPAC21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)Cc1c-3ccc2c1nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C33H20N2/c1-2-8-21-19(7-1)17-20-13-14-23-24-15-16-30-32(28(24)18-27(23)31(20)21)34-33-26-11-4-3-9-22(26)25-10-5-6-12-29(25)35(30)33/h1-16H,17-18H2
InChIKeyQFJWVXVMWIHKHE-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.94
Rot. Bonds

About 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene

21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene (PubChem CID 161080831) has the molecular formula C33H20N2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene
PubChem CID161080831
Molecular FormulaC33H20N2
Molecular Weight444.54 g/mol
Exact Mass444.16
IUPAC Name21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)Cc1c-3ccc2c1nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C33H20N2/c1-2-8-21-19(7-1)17-20-13-14-23-24-15-16-30-32(28(24)18-27(23)31(20)21)34-33-26-11-4-3-9-22(26)25-10-5-6-12-29(25)35(30)33/h1-16H,17-18H2
InChIKeyQFJWVXVMWIHKHE-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 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene with MolForge

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Related Compounds

21,35-diazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,22,24,26,28,30,32,34-hexadecaene
CID 158917113
2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
CID 159088060
21,26,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159598176
21,25,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 158026007
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
22,27,32,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 161059308
21,26,29,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,31,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,32,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159635547
21,23,32,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 161094085
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
21,24,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,32,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,32,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 158393653
1,15,18,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,18,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,19,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,19,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,20,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,21,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene
CID 158757606
29-azanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23,25,27,30,32,34-hexadecaene
CID 158301549

Frequently Asked Questions

What is the IUPAC name of 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene?
The IUPAC name of 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene (CID 161080831) is 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene.
What is the SMILES notation for 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene?
The canonical SMILES for 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1c-3ccc2c1nc1c3ccccc3c3ccccc3n21.
What is the InChIKey of 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene?
The InChIKey is QFJWVXVMWIHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2/c1-2-8-21-19(7-1)17-20-13-14-23-24-15-16-30-32(28(24)18-27(23)31(20)21)34-33-26-11-4-3-9-22(26)25-10-5-6-12-29(25)35(30)33/h1-16H,17-18H2.
What are the key properties of 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene?
21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-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 21,35-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,22,24,26,28,30,32,34-hexadecaene is sourced from PubChem (CID 161080831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).