6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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

C72H86Br2S4 — CID 139346844

IUPAC6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc(Br)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C72H86Br2S4/c1-5-9-13-17-21-25-29-51-33-41-55(42-34-51)71(56-43-35-52(36-44-56)30-26-22-18-14-10-6-2)59-49-61(73)75-65(59)67-63(71)69-70(77-67)64-68(78-69)66-60(50-62(74)76-66)72(64,57-45-37-53(38-46-57)31-27-23-19-15-11-7-3)58-47-39-54(40-48-58)32-28-24-20-16-12-8-4/h33-50H,5-32H2,1-4H3
InChIKeyNWBPMRNLUASXFB-UHFFFAOYSA-N
MW1239.56 g/mol
LogP24.95
Rot. Bonds32

About 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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(4-octylphenyl)-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 139346844) has the molecular formula C72H86Br2S4 and a molecular weight of 1239.56 g/mol. Its IUPAC name is 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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 Name6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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 CID139346844
Molecular FormulaC72H86Br2S4
Molecular Weight1239.56 g/mol
Exact Mass1236.40
IUPAC Name6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc(Br)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C72H86Br2S4/c1-5-9-13-17-21-25-29-51-33-41-55(42-34-51)71(56-43-35-52(36-44-56)30-26-22-18-14-10-6-2)59-49-61(73)75-65(59)67-63(71)69-70(77-67)64-68(78-69)66-60(50-62(74)76-66)72(64,57-45-37-53(38-46-57)31-27-23-19-15-11-7-3)58-47-39-54(40-48-58)32-28-24-20-16-12-8-4/h33-50H,5-32H2,1-4H3
InChIKeyNWBPMRNLUASXFB-UHFFFAOYSA-N
XLogP24.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.56
LogP ≤ 524.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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 with MolForge

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Related Compounds

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
3,3,13,13-tetrakis(4-hexylphenyl)-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 139034169
12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
CID 146482181
7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 167574891
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-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-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448609
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene
CID 151322001
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
3,3,13,13-tetrakis(4-dodecoxyphenyl)-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 153448682
2,14-difluoro-12,12,24,24-tetrakis(4-hexadecylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
CID 146403657
2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-8,20-dicarbaldehyde
CID 148593603
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196

Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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(4-octylphenyl)-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 139346844) is 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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(4-octylphenyl)-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(4-octylphenyl)-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 CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc(Br)cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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 NWBPMRNLUASXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86Br2S4/c1-5-9-13-17-21-25-29-51-33-41-55(42-34-51)71(56-43-35-52(36-44-56)30-26-22-18-14-10-6-2)59-49-61(73)75-65(59)67-63(71)69-70(77-67)64-68(78-69)66-60(50-62(74)76-66)72(64,57-45-37-53(38-46-57)31-27-23-19-15-11-7-3)58-47-39-54(40-48-58)32-28-24-20-16-12-8-4/h33-50H,5-32H2,1-4H3.
What are the key properties of 6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-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(4-octylphenyl)-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 1239.56 g/mol, XLogP of 24.95, 32 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(4-octylphenyl)-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 139346844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).