2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C44H26F2N2S2 — CID 10908590

IUPAC2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESFc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H26F2N2S2/c45-31-15-11-29(12-16-31)43-35-21-19-33(47-35)41(27-7-3-1-4-8-27)37-23-24-38(49-37)42(28-9-5-2-6-10-28)34-20-22-36(48-34)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyVFVJOQAJVHKUPL-SSPSIBDESA-N
MW684.84 g/mol
LogP13.07
Rot. Bonds4

About 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 10908590) has the molecular formula C44H26F2N2S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID10908590
Molecular FormulaC44H26F2N2S2
Molecular Weight684.84 g/mol
Exact Mass684.15
IUPAC Name2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESFc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H26F2N2S2/c45-31-15-11-29(12-16-31)43-35-21-19-33(47-35)41(27-7-3-1-4-8-27)37-23-24-38(49-37)42(28-9-5-2-6-10-28)34-20-22-36(48-34)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyVFVJOQAJVHKUPL-SSPSIBDESA-N
XLogP13.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol
CID 135405326
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
2,7,12,17-tetraphenyl-21-thia-23-tellura-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 101188630
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031
22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene
CID 132532682
10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene
CID 23643637
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium
CID 71508569
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232

Frequently Asked Questions

What is the IUPAC name of 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 10908590) is 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is Fc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is VFVJOQAJVHKUPL-SSPSIBDESA-N. The full InChI is InChI=1S/C44H26F2N2S2/c45-31-15-11-29(12-16-31)43-35-21-19-33(47-35)41(27-7-3-1-4-8-27)37-23-24-38(49-37)42(28-9-5-2-6-10-28)34-20-22-36(48-34)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-.
What are the key properties of 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 684.84 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10908590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).