6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C48H68Br2S2 — CID 86718301

IUPAC6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCCCCCC(C=C1c2cc3c(cc2-c2sc(Br)cc21)C(=CC(CCCCCC)CCCCCCCC)c1cc(Br)sc1-3)CCCCCC
InChIInChI=1S/C48H68Br2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-37-39-31-42-40(32-41(39)47-43(37)33-45(49)51-47)38(44-34-46(50)52-48(42)44)30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-36H,5-28H2,1-4H3
InChIKeyPRPWFUDAPPBKPL-UHFFFAOYSA-N
MW869.01 g/mol
LogP18.83
Rot. Bonds26

About 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 86718301) has the molecular formula C48H68Br2S2 and a molecular weight of 869.01 g/mol. Its IUPAC name is 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID86718301
Molecular FormulaC48H68Br2S2
Molecular Weight869.01 g/mol
Exact Mass866.31
IUPAC Name6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCCCCCC(C=C1c2cc3c(cc2-c2sc(Br)cc21)C(=CC(CCCCCC)CCCCCCCC)c1cc(Br)sc1-3)CCCCCC
InChIInChI=1S/C48H68Br2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-37-39-31-42-40(32-41(39)47-43(37)33-45(49)51-47)38(44-34-46(50)52-48(42)44)30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-36H,5-28H2,1-4H3
InChIKeyPRPWFUDAPPBKPL-UHFFFAOYSA-N
XLogP18.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.01
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Related Compounds

9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 86718299
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CID 168985515

Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 86718301) is 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CCCCCCCCC(C=C1c2cc3c(cc2-c2sc(Br)cc21)C(=CC(CCCCCC)CCCCCCCC)c1cc(Br)sc1-3)CCCCCC.
What is the InChIKey of 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is PRPWFUDAPPBKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68Br2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-37-39-31-42-40(32-41(39)47-43(37)33-45(49)51-47)38(44-34-46(50)52-48(42)44)30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-36H,5-28H2,1-4H3.
What are the key properties of 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 869.01 g/mol, XLogP of 18.83, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 86718301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).