21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene

C31H18N4 — CID 158122444

IUPAC21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2nc4c5ncccc5c5ncccc5n4c2c1-3
InChIInChI=1S/C31H18N4/c1-2-6-21-17(5-1)13-19-16-24-20(15-23(19)21)14-18-9-10-25-30(27(18)24)35-26-8-4-12-32-28(26)22-7-3-11-33-29(22)31(35)34-25/h1-12,15-16H,13-14H2
InChIKeyNVHOOTKVDKDCRK-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.73
Rot. Bonds

About 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene

21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene (PubChem CID 158122444) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene.

Molecular Properties

Compound Name21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
PubChem CID158122444
Molecular FormulaC31H18N4
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2nc4c5ncccc5c5ncccc5n4c2c1-3
InChIInChI=1S/C31H18N4/c1-2-6-21-17(5-1)13-19-16-24-20(15-23(19)21)14-18-9-10-25-30(27(18)24)35-26-8-4-12-32-28(26)22-7-3-11-33-29(22)31(35)34-25/h1-12,15-16H,13-14H2
InChIKeyNVHOOTKVDKDCRK-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 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene with MolForge

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Related Compounds

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
21,24,32,35-tetrazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158371384
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
21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 162001974
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
21,24,33,35-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
2,7,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.020,28.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,22,24,26,28-tetradecaene
CID 158435596
22,27,29,31-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160625586
22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158205601
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
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
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

Frequently Asked Questions

What is the IUPAC name of 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?
The IUPAC name of 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene (CID 158122444) is 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene.
What is the SMILES notation for 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?
The canonical SMILES for 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2nc4c5ncccc5c5ncccc5n4c2c1-3.
What is the InChIKey of 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?
The InChIKey is NVHOOTKVDKDCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4/c1-2-6-21-17(5-1)13-19-16-24-20(15-23(19)21)14-18-9-10-25-30(27(18)24)35-26-8-4-12-32-28(26)22-7-3-11-33-29(22)31(35)34-25/h1-12,15-16H,13-14H2.
What are the key properties of 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?
21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-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 21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene is sourced from PubChem (CID 158122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).