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

C31H18N4 — CID 158420191

IUPAC24,27,32,34-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccncc3n3c4cccnc4nc3c12
InChIInChI=1S/C31H18N4/c1-2-5-18-17(4-1)14-24-19(18)7-8-20-21-9-10-23-22-11-13-32-16-28(22)35-27-6-3-12-33-30(27)34-31(35)29(23)26(21)15-25(20)24/h1-13,16H,14-15H2
InChIKeyCTJOPOXWKFALFM-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.73
Rot. Bonds

About 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

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 (PubChem CID 158420191) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24,27,32,34-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
PubChem CID158420191
Molecular FormulaC31H18N4
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name24,27,32,34-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccncc3n3c4cccnc4nc3c12
InChIInChI=1S/C31H18N4/c1-2-5-18-17(4-1)14-24-19(18)7-8-20-21-9-10-23-22-11-13-32-16-28(22)35-27-6-3-12-33-30(27)34-31(35)29(23)26(21)15-25(20)24/h1-13,16H,14-15H2
InChIKeyCTJOPOXWKFALFM-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 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 with MolForge

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Related Compounds

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
23,27,32,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 157394042
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
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
22,24,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158936093
12-phenyl-12,23,27,32,34-pentazanonacyclo[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;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-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 161499634
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
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
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
2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene
CID 161029018
22,26,29,34-tetrazanonacyclo[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(28),24,26,30(35),31,33-hexadecaene
CID 157220376
22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157049714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccncc3n3c4cccnc4nc3c12.
What is the InChIKey of 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?
The InChIKey is CTJOPOXWKFALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4/c1-2-5-18-17(4-1)14-24-19(18)7-8-20-21-9-10-23-22-11-13-32-16-28(22)35-27-6-3-12-33-30(27)34-31(35)29(23)26(21)15-25(20)24/h1-13,16H,14-15H2.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 158420191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).