1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene

C33H24F10N2 — CID 102374217

IUPAC1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)c1ccc(C(=[N+]=[N-])c2c(-c3c(F)c(F)c(F)c(F)c3F)cc(C(C)(C)C)cc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H24F10N2/c1-32(2,3)14-9-7-13(8-10-14)31(45-44)18-16(19-21(34)25(38)29(42)26(39)22(19)35)11-15(33(4,5)6)12-17(18)20-23(36)27(40)30(43)28(41)24(20)37/h7-12H,1-6H3
InChIKeyVKTYULAAYZKSPO-UHFFFAOYSA-N
MW638.55 g/mol
LogP10.07
Rot. Bonds4

About 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene

1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 102374217) has the molecular formula C33H24F10N2 and a molecular weight of 638.55 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID102374217
Molecular FormulaC33H24F10N2
Molecular Weight638.55 g/mol
Exact Mass638.18
IUPAC Name1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)c1ccc(C(=[N+]=[N-])c2c(-c3c(F)c(F)c(F)c(F)c3F)cc(C(C)(C)C)cc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H24F10N2/c1-32(2,3)14-9-7-13(8-10-14)31(45-44)18-16(19-21(34)25(38)29(42)26(39)22(19)35)11-15(33(4,5)6)12-17(18)20-23(36)27(40)30(43)28(41)24(20)37/h7-12H,1-6H3
InChIKeyVKTYULAAYZKSPO-UHFFFAOYSA-N
XLogP10.07
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(1-diazoethyl)benzene
CID 102470296
2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine
CID 102026708
(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82798017
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
1-tert-butyl-4-[3-(4-tert-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 102332015
(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
CID 102081798
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
CID 87905685
CID 87905685
1-[2-(difluoromethyl)-5-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134620085
16,17-bis(4-tert-butylphenyl)-7-(2,3,4,5,6-pentafluorophenyl)-2,12,20,21,22-pentazapentacyclo[11.6.1.13,6.18,11.014,19]docosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 102097241
5-tert-butyl-2-(4-tert-butyl-2,6-difluorophenyl)-1,3-difluorobenzene
CID 177477426
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (CID 102374217) is 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene is CC(C)(C)c1ccc(C(=[N+]=[N-])c2c(-c3c(F)c(F)c(F)c(F)c3F)cc(C(C)(C)C)cc2-c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is VKTYULAAYZKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F10N2/c1-32(2,3)14-9-7-13(8-10-14)31(45-44)18-16(19-21(34)25(38)29(42)26(39)22(19)35)11-15(33(4,5)6)12-17(18)20-23(36)27(40)30(43)28(41)24(20)37/h7-12H,1-6H3.
What are the key properties of 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 638.55 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-[(4-tert-butylphenyl)-diazomethyl]-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 102374217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).