2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one

C80H80N2O5S2 — CID 171056028

IUPAC2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
SMILESCCCCCCOc1ccc2c(c1)c1cc(OCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(-n7c8ccc(OCCCCCC)cc8c8cc(OCCCCCC)ccc87)cc6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C80H80N2O5S2/c1-5-9-13-17-45-85-61-31-37-73-67(51-61)66-50-60(84-44-16-12-8-4)30-36-72(66)81(73)58-26-20-54(21-27-58)76-40-42-78(88-76)56-24-34-64-65-35-25-57(49-71(65)80(83)70(64)48-56)79-43-41-77(89-79)55-22-28-59(29-23-55)82-74-38-32-62(86-46-18-14-10-6-2)52-68(74)69-53-63(33-39-75(69)82)87-47-19-15-11-7-3/h20-43,48-53H,5-19,44-47H2,1-4H3
InChIKeyIIDNPPDDFYFVEU-UHFFFAOYSA-N
MW1213.66 g/mol
LogP23.33
Rot. Bonds29

About 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one

2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one (PubChem CID 171056028) has the molecular formula C80H80N2O5S2 and a molecular weight of 1213.66 g/mol. Its IUPAC name is 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one.

Molecular Properties

Compound Name2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
PubChem CID171056028
Molecular FormulaC80H80N2O5S2
Molecular Weight1213.66 g/mol
Exact Mass1212.55
IUPAC Name2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
SMILESCCCCCCOc1ccc2c(c1)c1cc(OCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(-n7c8ccc(OCCCCCC)cc8c8cc(OCCCCCC)ccc87)cc6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C80H80N2O5S2/c1-5-9-13-17-45-85-61-31-37-73-67(51-61)66-50-60(84-44-16-12-8-4)30-36-72(66)81(73)58-26-20-54(21-27-58)76-40-42-78(88-76)56-24-34-64-65-35-25-57(49-71(65)80(83)70(64)48-56)79-43-41-77(89-79)55-22-28-59(29-23-55)82-74-38-32-62(86-46-18-14-10-6-2)52-68(74)69-53-63(33-39-75(69)82)87-47-19-15-11-7-3/h20-43,48-53H,5-19,44-47H2,1-4H3
InChIKeyIIDNPPDDFYFVEU-UHFFFAOYSA-N
XLogP23.33
TPSA63.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.66
LogP ≤ 523.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one with MolForge

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Related Compounds

2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056168
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
2,7-bis[4-(3,7-dihexoxyphenoxazin-10-yl)phenyl]fluoren-9-one
CID 171056051
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
2-octadecoxytetracene-5,12-dione
CID 19812763
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one?
The IUPAC name of 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one (CID 171056028) is 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one.
What is the SMILES notation for 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one?
The canonical SMILES for 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one is CCCCCCOc1ccc2c(c1)c1cc(OCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(-n7c8ccc(OCCCCCC)cc8c8cc(OCCCCCC)ccc87)cc6)s5)ccc3-4)s2)cc1.
What is the InChIKey of 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one?
The InChIKey is IIDNPPDDFYFVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H80N2O5S2/c1-5-9-13-17-45-85-61-31-37-73-67(51-61)66-50-60(84-44-16-12-8-4)30-36-72(66)81(73)58-26-20-54(21-27-58)76-40-42-78(88-76)56-24-34-64-65-35-25-57(49-71(65)80(83)70(64)48-56)79-43-41-77(89-79)55-22-28-59(29-23-55)82-74-38-32-62(86-46-18-14-10-6-2)52-68(74)69-53-63(33-39-75(69)82)87-47-19-15-11-7-3/h20-43,48-53H,5-19,44-47H2,1-4H3.
What are the key properties of 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one?
2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one has a molecular weight of 1213.66 g/mol, XLogP of 23.33, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one is sourced from PubChem (CID 171056028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).