6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

C88H118Br2S4 — CID 165373298

About 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (PubChem CID 165373298) has the molecular formula C88H118Br2S4 and a molecular weight of 1463.99 g/mol. Its IUPAC name is 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.

Molecular Properties

• Compound Name: 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
• PubChem CID: 165373298
• Molecular Formula: C88H118Br2S4
• Molecular Weight: 1463.99 g/mol
• Exact Mass: 1460.65
• IUPAC Name: 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc(Br)cc2C5(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1
• InChI: InChI=1S/C88H118Br2S4/c1-9-17-25-33-41-63-49-64(42-34-26-18-10-2)54-71(53-63)87(72-55-65(43-35-27-19-11-3)50-66(56-72)44-36-28-20-12-4)75-61-77(89)91-81(75)83-79(87)85-86(93-83)80-84(94-85)82-76(62-78(90)92-82)88(80,73-57-67(45-37-29-21-13-5)51-68(58-73)46-38-30-22-14-6)74-59-69(47-39-31-23-15-7)52-70(60-74)48-40-32-24-16-8/h49-62H,9-48H2,1-8H3
• InChIKey: NQGZRHLVPVVOSU-UHFFFAOYSA-N
• XLogP: 30.32
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.99
LogP ≤ 5	30.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?

The IUPAC name of 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (CID 165373298) is 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.

What is the SMILES notation for 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?

The canonical SMILES for 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc(Br)cc2C5(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1.

What is the InChIKey of 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?

The InChIKey is NQGZRHLVPVVOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H118Br2S4/c1-9-17-25-33-41-63-49-64(42-34-26-18-10-2)54-71(53-63)87(72-55-65(43-35-27-19-11-3)50-66(56-72)44-36-28-20-12-4)75-61-77(89)91-81(75)83-79(87)85-86(93-83)80-84(94-85)82-76(62-78(90)92-82)88(80,73-57-67(45-37-29-21-13-5)51-68(58-73)46-38-30-22-14-6)74-59-69(47-39-31-23-15-7)52-70(60-74)48-40-32-24-16-8/h49-62H,9-48H2,1-8H3.

What are the key properties of 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?

6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene has a molecular weight of 1463.99 g/mol, XLogP of 30.32, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is sourced from PubChem (CID 165373298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).