4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile

C62H46N8S6 — CID 136717235

About 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile

4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile (PubChem CID 136717235) has the molecular formula C62H46N8S6 and a molecular weight of 1095.51 g/mol. Its IUPAC name is 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile
• PubChem CID: 136717235
• Molecular Formula: C62H46N8S6
• Molecular Weight: 1095.51 g/mol
• Exact Mass: 1094.22
• IUPAC Name: 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile
• SMILES: CCCCCSC1=C(SCCCCC)SC(=c2sc3c4nc(c(-c5ccc(C#N)cc5)c5ccc([nH]5)c(-c5ccc(C#N)cc5)c5nc(c(-c6ccc(C#N)cc6)c6ccc([nH]6)c4-c4ccc(C#N)cc4)C=C5)c=3s2)S1
• InChI: InChI=1S/C62H46N8S6/c1-3-5-7-31-71-59-60(72-32-8-6-4-2)76-62(75-59)61-73-57-55-53(43-21-13-39(35-65)14-22-43)49-29-27-47(68-49)51(41-17-9-37(33-63)10-18-41)45-25-26-46(67-45)52(42-19-11-38(34-64)12-20-42)48-28-30-50(69-48)54(56(70-55)58(57)74-61)44-23-15-40(36-66)16-24-44/h9-30,68-69H,3-8,31-32H2,1-2H3/b51-45-,51-47-,52-46-,52-48-,53-49-,54-50-,55-53-,56-54-
• InChIKey: JGHYQWXTLYBTSI-YQCMSRASSA-N
• XLogP: 17.57
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.51
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile?

The IUPAC name of 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile (CID 136717235) is 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile.

What is the SMILES notation for 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile?

The canonical SMILES for 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile is CCCCCSC1=C(SCCCCC)SC(=c2sc3c4nc(c(-c5ccc(C#N)cc5)c5ccc([nH]5)c(-c5ccc(C#N)cc5)c5nc(c(-c6ccc(C#N)cc6)c6ccc([nH]6)c4-c4ccc(C#N)cc4)C=C5)c=3s2)S1.

What is the InChIKey of 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile?

The InChIKey is JGHYQWXTLYBTSI-YQCMSRASSA-N. The full InChI is InChI=1S/C62H46N8S6/c1-3-5-7-31-71-59-60(72-32-8-6-4-2)76-62(75-59)61-73-57-55-53(43-21-13-39(35-65)14-22-43)49-29-27-47(68-49)51(41-17-9-37(33-63)10-18-41)45-25-26-46(67-45)52(42-19-11-38(34-64)12-20-42)48-28-30-50(69-48)54(56(70-55)58(57)74-61)44-23-15-40(36-66)16-24-44/h9-30,68-69H,3-8,31-32H2,1-2H3/b51-45-,51-47-,52-46-,52-48-,53-49-,54-50-,55-53-,56-54-.

What are the key properties of 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile?

4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile has a molecular weight of 1095.51 g/mol, XLogP of 17.57, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[21-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,17-tris(4-cyanophenyl)-20,22-dithia-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23)-undecaen-7-yl]benzonitrile is sourced from PubChem (CID 136717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).