(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene

C34H35F5N6 — CID 135424543

IUPAC(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/N=N/c2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C34H35F5N6/c1-31(2)16-15-23(43-30(16)45-44-29-27(38)25(36)24(35)26(37)28(29)39)34(7,8)22-14-13-21(42-22)33(5,6)20-12-11-19(41-20)32(3,4)18-10-9-17(31)40-18/h9-15,40-43H,1-8H3/b45-44+
InChIKeyDZYBEWUUACWCHL-JQOKOOLQSA-N
MW622.69 g/mol
LogP9.73
Rot. Bonds2

About (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene

(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene (PubChem CID 135424543) has the molecular formula C34H35F5N6 and a molecular weight of 622.69 g/mol. Its IUPAC name is (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene.

Molecular Properties

Compound Name(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene
PubChem CID135424543
Molecular FormulaC34H35F5N6
Molecular Weight622.69 g/mol
Exact Mass622.28
IUPAC Name(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/N=N/c2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C34H35F5N6/c1-31(2)16-15-23(43-30(16)45-44-29-27(38)25(36)24(35)26(37)28(29)39)34(7,8)22-14-13-21(42-22)33(5,6)20-12-11-19(41-20)32(3,4)18-10-9-17(31)40-18/h9-15,40-43H,1-8H3/b45-44+
InChIKeyDZYBEWUUACWCHL-JQOKOOLQSA-N
XLogP9.73
TPSA87.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene?
The IUPAC name of (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene (CID 135424543) is (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene.
What is the SMILES notation for (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene?
The canonical SMILES for (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/N=N/c2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene?
The InChIKey is DZYBEWUUACWCHL-JQOKOOLQSA-N. The full InChI is InChI=1S/C34H35F5N6/c1-31(2)16-15-23(43-30(16)45-44-29-27(38)25(36)24(35)26(37)28(29)39)34(7,8)22-14-13-21(42-22)33(5,6)20-12-11-19(41-20)32(3,4)18-10-9-17(31)40-18/h9-15,40-43H,1-8H3/b45-44+.
What are the key properties of (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene?
(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene has a molecular weight of 622.69 g/mol, XLogP of 9.73, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)-(2,3,4,5,6-pentafluorophenyl)diazene is sourced from PubChem (CID 135424543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).