(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline

C58H44N2S — CID 145314218

About (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline

(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline (PubChem CID 145314218) has the molecular formula C58H44N2S and a molecular weight of 801.07 g/mol. Its IUPAC name is (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline.

Molecular Properties

• Compound Name: (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
• PubChem CID: 145314218
• Molecular Formula: C58H44N2S
• Molecular Weight: 801.07 g/mol
• Exact Mass: 800.32
• IUPAC Name: (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
• SMILES: C/C=C\C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cccc6c7ccccc7sc7ccccc7n5c64)cc3)cc2)cc1
• InChI: InChI=1S/C54H36N2S.C4H8/c1-3-12-37(13-4-1)39-22-29-43(30-23-39)55(44-31-24-40(25-32-44)38-14-5-2-6-15-38)45-33-26-41(27-34-45)42-28-35-50-49(36-42)48-18-11-17-47-46-16-7-9-20-52(46)57-53-21-10-8-19-51(53)56(50)54(47)48;1-3-4-2/h1-36H;3-4H,1-2H3/b;4-3-
• InChIKey: IEOXUHYCWYBDPX-QGAMPUOQSA-N
• XLogP: 17.23
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.07
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline?

The IUPAC name of (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline (CID 145314218) is (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline.

What is the SMILES notation for (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline?

The canonical SMILES for (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline is C/C=C\C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cccc6c7ccccc7sc7ccccc7n5c64)cc3)cc2)cc1.

What is the InChIKey of (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline?

The InChIKey is IEOXUHYCWYBDPX-QGAMPUOQSA-N. The full InChI is InChI=1S/C54H36N2S.C4H8/c1-3-12-37(13-4-1)39-22-29-43(30-23-39)55(44-31-24-40(25-32-44)38-14-5-2-6-15-38)45-33-26-41(27-34-45)42-28-35-50-49(36-42)48-18-11-17-47-46-16-7-9-20-52(46)57-53-21-10-8-19-51(53)56(50)54(47)48;1-3-4-2/h1-36H;3-4H,1-2H3/b;4-3-.

What are the key properties of (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline?

(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline has a molecular weight of 801.07 g/mol, XLogP of 17.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline is sourced from PubChem (CID 145314218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).