2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene

C38H16Br4F10N4 — CID 139092313

IUPAC2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene
SMILESCc1ccccc1.Cc1ccccc1.Fc1c(F)c(F)c(-c2nc3c(Br)c(Br)c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc5c(Br)c(Br)c(n2)c3c45)c(F)c1F
InChIInChI=1S/C24Br4F10N4.2C7H8/c25-5-7(27)21-2-1-19(5)39-23(3-9(29)13(33)17(37)14(34)10(3)30)40-20(1)6(26)8(28)22(2)42-24(41-21)4-11(31)15(35)18(38)16(36)12(4)32;2*1-7-5-3-2-4-6-7/h;2*2-6H,1H3
InChIKeyGFFGDHYUWXHZIP-UHFFFAOYSA-N
MW1038.17 g/mol
LogP13.93
Rot. Bonds2

About 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene

2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene (PubChem CID 139092313) has the molecular formula C38H16Br4F10N4 and a molecular weight of 1038.17 g/mol. Its IUPAC name is 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene.

Molecular Properties

Compound Name2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene
PubChem CID139092313
Molecular FormulaC38H16Br4F10N4
Molecular Weight1038.17 g/mol
Exact Mass1033.79
IUPAC Name2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene
SMILESCc1ccccc1.Cc1ccccc1.Fc1c(F)c(F)c(-c2nc3c(Br)c(Br)c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc5c(Br)c(Br)c(n2)c3c45)c(F)c1F
InChIInChI=1S/C24Br4F10N4.2C7H8/c25-5-7(27)21-2-1-19(5)39-23(3-9(29)13(33)17(37)14(34)10(3)30)40-20(1)6(26)8(28)22(2)42-24(41-21)4-11(31)15(35)18(38)16(36)12(4)32;2*1-7-5-3-2-4-6-7/h;2*2-6H,1H3
InChIKeyGFFGDHYUWXHZIP-UHFFFAOYSA-N
XLogP13.93
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.17
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene?
The IUPAC name of 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene (CID 139092313) is 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene.
What is the SMILES notation for 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene?
The canonical SMILES for 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene is Cc1ccccc1.Cc1ccccc1.Fc1c(F)c(F)c(-c2nc3c(Br)c(Br)c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc5c(Br)c(Br)c(n2)c3c45)c(F)c1F.
What is the InChIKey of 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene?
The InChIKey is GFFGDHYUWXHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24Br4F10N4.2C7H8/c25-5-7(27)21-2-1-19(5)39-23(3-9(29)13(33)17(37)14(34)10(3)30)40-20(1)6(26)8(28)22(2)42-24(41-21)4-11(31)15(35)18(38)16(36)12(4)32;2*1-7-5-3-2-4-6-7/h;2*2-6H,1H3.
What are the key properties of 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene?
2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene has a molecular weight of 1038.17 g/mol, XLogP of 13.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrabromo-6,13-bis(2,3,4,5,6-pentafluorophenyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene;toluene is sourced from PubChem (CID 139092313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).