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

C43H34F5N5 — CID 102097241

IUPAC16,17-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
SMILESCC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2nc-3nc3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(n2)[nH]3)cc1
InChIInChI=1S/C43H34F5N5/c1-42(2,3)23-11-7-21(8-12-23)25-19-27-28(20-26(25)22-9-13-24(14-10-22)43(4,5)6)41-52-32-18-16-30(50-32)33(29-15-17-31(49-29)51-40(27)53-41)34-35(44)37(46)39(48)38(47)36(34)45/h7-20H,1-6H3,(H2,49,50,51,52,53)
InChIKeySQZAMGNGMDEFAO-UHFFFAOYSA-N
MW715.77 g/mol
LogP11.90
Rot. Bonds3

About 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

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 (PubChem CID 102097241) has the molecular formula C43H34F5N5 and a molecular weight of 715.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,17-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
PubChem CID102097241
Molecular FormulaC43H34F5N5
Molecular Weight715.77 g/mol
Exact Mass715.27
IUPAC Name16,17-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
SMILESCC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2nc-3nc3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(n2)[nH]3)cc1
InChIInChI=1S/C43H34F5N5/c1-42(2,3)23-11-7-21(8-12-23)25-19-27-28(20-26(25)22-9-13-24(14-10-22)43(4,5)6)41-52-32-18-16-30(50-32)33(29-15-17-31(49-29)51-40(27)53-41)34-35(44)37(46)39(48)38(47)36(34)45/h7-20H,1-6H3,(H2,49,50,51,52,53)
InChIKeySQZAMGNGMDEFAO-UHFFFAOYSA-N
XLogP11.90
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
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2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
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2-(4-tert-butylphenyl)-5-methyl-1H-indole
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15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
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2-(4-tert-butylphenyl)-4,6-difluoro-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2nc-3nc3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(n2)[nH]3)cc1.
What is the InChIKey of 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?
The InChIKey is SQZAMGNGMDEFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F5N5/c1-42(2,3)23-11-7-21(8-12-23)25-19-27-28(20-26(25)22-9-13-24(14-10-22)43(4,5)6)41-52-32-18-16-30(50-32)33(29-15-17-31(49-29)51-40(27)53-41)34-35(44)37(46)39(48)38(47)36(34)45/h7-20H,1-6H3,(H2,49,50,51,52,53).
What are the key properties of 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?
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 has a molecular weight of 715.77 g/mol, XLogP of 11.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102097241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).