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

C31H18N4 — CID 161094085

IUPAC21,23,32,35-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1c(ccc3c1nc1c4ncccc4c4cccnc4n31)C2
InChIInChI=1S/C31H18N4/c1-2-6-20-17(5-1)16-24-21(20)11-9-18-15-19-10-12-25-29(27(19)26(18)24)34-31-28-22(7-3-13-32-28)23-8-4-14-33-30(23)35(25)31/h1-14H,15-16H2
InChIKeyJSDHNMWEBKYCSC-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.73
Rot. Bonds

About 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

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 (PubChem CID 161094085) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,23,32,35-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
PubChem CID161094085
Molecular FormulaC31H18N4
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name21,23,32,35-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1c(ccc3c1nc1c4ncccc4c4cccnc4n31)C2
InChIInChI=1S/C31H18N4/c1-2-6-20-17(5-1)16-24-21(20)11-9-18-15-19-10-12-25-29(27(19)26(18)24)34-31-28-22(7-3-13-32-28)23-8-4-14-33-30(23)35(25)31/h1-14H,15-16H2
InChIKeyJSDHNMWEBKYCSC-UHFFFAOYSA-N
XLogP6.73
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159552682
21,24,33,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158649446
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
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
CID 158757609
1,15,18,26-tetrazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17(22),18,20,23(28),24,26-tridecaene
CID 158954616
21,24,33,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158913848
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
21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,31,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,32,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159121838
2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
CID 157141581
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
1,15,18,24-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene
CID 159416288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1c-2ccc2c1-c1c(ccc3c1nc1c4ncccc4c4cccnc4n31)C2.
What is the InChIKey of 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?
The InChIKey is JSDHNMWEBKYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4/c1-2-6-20-17(5-1)16-24-21(20)11-9-18-15-19-10-12-25-29(27(19)26(18)24)34-31-28-22(7-3-13-32-28)23-8-4-14-33-30(23)35(25)31/h1-14H,15-16H2.
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161094085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).