14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene

C88H64O4S14 — CID 20661325

About 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene

14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene (PubChem CID 20661325) has the molecular formula C88H64O4S14 and a molecular weight of 1634.41 g/mol. Its IUPAC name is 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene.

Molecular Properties

• Compound Name: 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene
• PubChem CID: 20661325
• Molecular Formula: C88H64O4S14
• Molecular Weight: 1634.41 g/mol
• Exact Mass: 1632.09
• IUPAC Name: 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene
• SMILES: CSc1cc2c3cc4c(cc3c3cc5c(cc3c2cc1Sc1ccc(C(c2ccc(Sc3cc6c(cc3SC)c3cc7c(cc3c3cc8c(cc36)SCCS8)SCCS7)cc2)c2ccc(Sc3cc6c(cc3SC)c3cc7c(cc3c3cc8c(cc36)SCCS8)SCCS7)cc2)cc1)OCCO5)OCCO4
• InChI: InChI=1S/C88H64O4S14/c1-93-74-32-56-54-30-72-70(89-16-18-91-72)28-52(54)53-29-71-73(92-19-17-90-71)31-55(53)67(56)43-85(74)104-49-10-4-46(5-11-49)88(47-6-12-50(13-7-47)105-86-44-68-57(33-75(86)94-2)59-35-77-79(98-22-20-96-77)37-61(59)63-39-81-83(41-65(63)68)102-26-24-100-81)48-8-14-51(15-9-48)106-87-45-69-58(34-76(87)95-3)60-36-78-80(99-23-21-97-78)38-62(60)64-40-82-84(42-66(64)69)103-27-25-101-82/h4-15,28-45,88H,16-27H2,1-3H3
• InChIKey: BHHXRZQVUOVLAM-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 36.92 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.41
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene?

The IUPAC name of 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene (CID 20661325) is 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene.

What is the SMILES notation for 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene?

The canonical SMILES for 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene is CSc1cc2c3cc4c(cc3c3cc5c(cc3c2cc1Sc1ccc(C(c2ccc(Sc3cc6c(cc3SC)c3cc7c(cc3c3cc8c(cc36)SCCS8)SCCS7)cc2)c2ccc(Sc3cc6c(cc3SC)c3cc7c(cc3c3cc8c(cc36)SCCS8)SCCS7)cc2)cc1)OCCO5)OCCO4.

What is the InChIKey of 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene?

The InChIKey is BHHXRZQVUOVLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64O4S14/c1-93-74-32-56-54-30-72-70(89-16-18-91-72)28-52(54)53-29-71-73(92-19-17-90-71)31-55(53)67(56)43-85(74)104-49-10-4-46(5-11-49)88(47-6-12-50(13-7-47)105-86-44-68-57(33-75(86)94-2)59-35-77-79(98-22-20-96-77)37-61(59)63-39-81-83(41-65(63)68)102-26-24-100-81)48-8-14-51(15-9-48)106-87-45-69-58(34-76(87)95-3)60-36-78-80(99-23-21-97-78)38-62(60)64-40-82-84(42-66(64)69)103-27-25-101-82/h4-15,28-45,88H,16-27H2,1-3H3.

What are the key properties of 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene?

14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene has a molecular weight of 1634.41 g/mol, XLogP of 28.20, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene is sourced from PubChem (CID 20661325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).