17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene

C36H22Br4N4 — CID 154716682

IUPAC17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene
SMILESBrc1cc(Br)c2c3nc4cc5c(cc4nc3c3c(Br)cc(Br)c4c6nc7cc8c(cc7nc6c1c2c43)CCCC8)CCCC5
InChIInChI=1S/C36H22Br4N4/c37-19-13-21(39)29-31-27(19)33-34(42-24-10-16-6-2-1-5-15(16)9-23(24)41-33)28-20(38)14-22(40)30(32(28)31)36-35(29)43-25-11-17-7-3-4-8-18(17)12-26(25)44-36/h9-14H,1-8H2
InChIKeyFUAFPKZKJODYOV-UHFFFAOYSA-N
MW830.22 g/mol
LogP11.58
Rot. Bonds

About 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene

17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene (PubChem CID 154716682) has the molecular formula C36H22Br4N4 and a molecular weight of 830.22 g/mol. Its IUPAC name is 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene.

Molecular Properties

Compound Name17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene
PubChem CID154716682
Molecular FormulaC36H22Br4N4
Molecular Weight830.22 g/mol
Exact Mass825.86
IUPAC Name17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene
SMILESBrc1cc(Br)c2c3nc4cc5c(cc4nc3c3c(Br)cc(Br)c4c6nc7cc8c(cc7nc6c1c2c43)CCCC8)CCCC5
InChIInChI=1S/C36H22Br4N4/c37-19-13-21(39)29-31-27(19)33-34(42-24-10-16-6-2-1-5-15(16)9-23(24)41-33)28-20(38)14-22(40)30(32(28)31)36-35(29)43-25-11-17-7-3-4-8-18(17)12-26(25)44-36/h9-14H,1-8H2
InChIKeyFUAFPKZKJODYOV-UHFFFAOYSA-N
XLogP11.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.22
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene?
The IUPAC name of 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene (CID 154716682) is 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene.
What is the SMILES notation for 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene?
The canonical SMILES for 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene is Brc1cc(Br)c2c3nc4cc5c(cc4nc3c3c(Br)cc(Br)c4c6nc7cc8c(cc7nc6c1c2c43)CCCC8)CCCC5.
What is the InChIKey of 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene?
The InChIKey is FUAFPKZKJODYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Br4N4/c37-19-13-21(39)29-31-27(19)33-34(42-24-10-16-6-2-1-5-15(16)9-23(24)41-33)28-20(38)14-22(40)30(32(28)31)36-35(29)43-25-11-17-7-3-4-8-18(17)12-26(25)44-36/h9-14H,1-8H2.
What are the key properties of 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene?
17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene has a molecular weight of 830.22 g/mol, XLogP of 11.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19,36,38-tetrabromo-3,14,22,33-tetrazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),5,11,14,16(40),17,19,21,23(32),24,30,33,35,37-hexadecaene is sourced from PubChem (CID 154716682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).