10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene

C40H33FN2 — CID 158786326

IUPAC10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
SMILESCC1(C)C2=NC(=C(c3ccccc3)c3cc(F)cc(c3)C(C)(C)C3=NC(=C(c4ccccc4)c4cccc1c4)C=C3)C=C2
InChIInChI=1S/C40H33FN2/c1-39(2)30-17-11-16-28(22-30)37(26-12-7-5-8-13-26)33-18-21-36(42-33)40(3,4)31-23-29(24-32(41)25-31)38(27-14-9-6-10-15-27)34-19-20-35(39)43-34/h5-25H,1-4H3
InChIKeyZZHFXVZPBQZIFR-UHFFFAOYSA-N
MW560.72 g/mol
LogP9.64
Rot. Bonds2

About 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene

10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene (PubChem CID 158786326) has the molecular formula C40H33FN2 and a molecular weight of 560.72 g/mol. Its IUPAC name is 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene.

Molecular Properties

Compound Name10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
PubChem CID158786326
Molecular FormulaC40H33FN2
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC Name10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
SMILESCC1(C)C2=NC(=C(c3ccccc3)c3cc(F)cc(c3)C(C)(C)C3=NC(=C(c4ccccc4)c4cccc1c4)C=C3)C=C2
InChIInChI=1S/C40H33FN2/c1-39(2)30-17-11-16-28(22-30)37(26-12-7-5-8-13-26)33-18-21-36(42-33)40(3,4)31-23-29(24-32(41)25-31)38(27-14-9-6-10-15-27)34-19-20-35(39)43-34/h5-25H,1-4H3
InChIKeyZZHFXVZPBQZIFR-UHFFFAOYSA-N
XLogP9.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene with MolForge

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Related Compounds

2,7-Bis(2,3,4,5,6-pentafluorophenyl)-12,13-diphenyl-17,18,19-triazatetracyclo[12.2.1.13,6.18,11]nonadeca-1(17),2,4,6(19),7,9,11,13,15-nonaene
CID 101793843
CID 518895
CID 518895
5,15-Bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
CID 87231870
CID 139115757
CID 139115757
N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine
CID 144501458
4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]-3H-pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]-3H-pyrrole
CID 161043516
N-[(Z)-hex-3-en-3-yl]-1,1-diphenylmethanimine
CID 139124078
(2Z,13Z)-10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
CID 57759969
5-(2,3,4,5,6-Pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene
CID 177496660
CID 5482022
CID 5482022
CID 5492157
CID 5492157
CID 57759968
CID 57759968

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene?
The IUPAC name of 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene (CID 158786326) is 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene.
What is the SMILES notation for 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene?
The canonical SMILES for 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene is CC1(C)C2=NC(=C(c3ccccc3)c3cc(F)cc(c3)C(C)(C)C3=NC(=C(c4ccccc4)c4cccc1c4)C=C3)C=C2.
What is the InChIKey of 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene?
The InChIKey is ZZHFXVZPBQZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN2/c1-39(2)30-17-11-16-28(22-30)37(26-12-7-5-8-13-26)33-18-21-36(42-33)40(3,4)31-23-29(24-32(41)25-31)38(27-14-9-6-10-15-27)34-19-20-35(39)43-34/h5-25H,1-4H3.
What are the key properties of 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene?
10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene has a molecular weight of 560.72 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene is sourced from PubChem (CID 158786326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).