9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole

C52H57N2OS+ — CID 58722683

IUPAC9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-n2c3cc(Oc4ccccc4)ccc3c3ccc(Sc4ccc5c(c4)-c4cccc[n+]4C5)cc32)c1
InChIInChI=1S/C52H57N2OS/c1-5-9-16-37(7-3)28-39-30-40(29-38(8-4)17-10-6-2)32-42(31-39)54-51-33-44(55-43-18-12-11-13-19-43)22-25-47(51)48-26-24-46(35-52(48)54)56-45-23-21-41-36-53-27-15-14-20-50(53)49(41)34-45/h11-15,18-27,30-35,37-38H,5-10,16-17,28-29,36H2,1-4H3/q+1
InChIKeyUPNZSTMEOAJZDO-UHFFFAOYSA-N
MW758.11 g/mol
LogP14.56
Rot. Bonds17

About 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole

9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole (PubChem CID 58722683) has the molecular formula C52H57N2OS+ and a molecular weight of 758.11 g/mol. Its IUPAC name is 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole.

Molecular Properties

Compound Name9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole
PubChem CID58722683
Molecular FormulaC52H57N2OS+
Molecular Weight758.11 g/mol
Exact Mass757.42
IUPAC Name9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-n2c3cc(Oc4ccccc4)ccc3c3ccc(Sc4ccc5c(c4)-c4cccc[n+]4C5)cc32)c1
InChIInChI=1S/C52H57N2OS/c1-5-9-16-37(7-3)28-39-30-40(29-38(8-4)17-10-6-2)32-42(31-39)54-51-33-44(55-43-18-12-11-13-19-43)22-25-47(51)48-26-24-46(35-52(48)54)56-45-23-21-41-36-53-27-15-14-20-50(53)49(41)34-45/h11-15,18-27,30-35,37-38H,5-10,16-17,28-29,36H2,1-4H3/q+1
InChIKeyUPNZSTMEOAJZDO-UHFFFAOYSA-N
XLogP14.56
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.11
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole?
The IUPAC name of 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole (CID 58722683) is 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole.
What is the SMILES notation for 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole?
The canonical SMILES for 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole is CCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-n2c3cc(Oc4ccccc4)ccc3c3ccc(Sc4ccc5c(c4)-c4cccc[n+]4C5)cc32)c1.
What is the InChIKey of 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole?
The InChIKey is UPNZSTMEOAJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N2OS/c1-5-9-16-37(7-3)28-39-30-40(29-38(8-4)17-10-6-2)32-42(31-39)54-51-33-44(55-43-18-12-11-13-19-43)22-25-47(51)48-26-24-46(35-52(48)54)56-45-23-21-41-36-53-27-15-14-20-50(53)49(41)34-45/h11-15,18-27,30-35,37-38H,5-10,16-17,28-29,36H2,1-4H3/q+1.
What are the key properties of 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole?
9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole has a molecular weight of 758.11 g/mol, XLogP of 14.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole is sourced from PubChem (CID 58722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).