3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole

C53H54N2O4 — CID 88559792

IUPAC3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
SMILESC#Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(CCOCC6(CC)COC6)ccc54)c3)c2)c2ccc(CCOCC3(CC)COC3)cc12
InChIInChI=1S/C53H54N2O4/c1-5-13-48-44(6-2)46-28-38(24-26-56-32-52(7-3)34-58-35-52)20-22-50(46)54(48)42-16-11-14-40(30-42)41-15-12-17-43(31-41)55-49-19-10-9-18-45(49)47-29-39(21-23-51(47)55)25-27-57-33-53(8-4)36-59-37-53/h2,5,9-23,28-31H,7-8,24-27,32-37H2,1,3-4H3/b13-5-
InChIKeyOBAJGWWJKBLBGP-ACAGNQJTSA-N
MW783.03 g/mol
LogP11.38
Rot. Bonds16

About 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole

3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole (PubChem CID 88559792) has the molecular formula C53H54N2O4 and a molecular weight of 783.03 g/mol. Its IUPAC name is 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
PubChem CID88559792
Molecular FormulaC53H54N2O4
Molecular Weight783.03 g/mol
Exact Mass782.41
IUPAC Name3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
SMILESC#Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(CCOCC6(CC)COC6)ccc54)c3)c2)c2ccc(CCOCC3(CC)COC3)cc12
InChIInChI=1S/C53H54N2O4/c1-5-13-48-44(6-2)46-28-38(24-26-56-32-52(7-3)34-58-35-52)20-22-50(46)54(48)42-16-11-14-40(30-42)41-15-12-17-43(31-41)55-49-19-10-9-18-45(49)47-29-39(21-23-51(47)55)25-27-57-33-53(8-4)36-59-37-53/h2,5,9-23,28-31H,7-8,24-27,32-37H2,1,3-4H3/b13-5-
InChIKeyOBAJGWWJKBLBGP-ACAGNQJTSA-N
XLogP11.38
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 88917026
2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole
CID 137418059
3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole
CID 166716101
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 153283315
3-[3-[3-ethyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-9-(4-methylcyclohepta-1,6-dien-1-yl)carbazole
CID 143700195
9-[3-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-3,6-bis(3-carbazol-9-ylphenyl)carbazole
CID 153162679
3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole
CID 59383633
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263
1-ethenyl-3-(3-phenylphenyl)-2-prop-1-enyl-[1]benzofuro[2,3-e]indole
CID 123383363
12-[3-(3-butylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole?
The IUPAC name of 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole (CID 88559792) is 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole?
The canonical SMILES for 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole is C#Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(CCOCC6(CC)COC6)ccc54)c3)c2)c2ccc(CCOCC3(CC)COC3)cc12.
What is the InChIKey of 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole?
The InChIKey is OBAJGWWJKBLBGP-ACAGNQJTSA-N. The full InChI is InChI=1S/C53H54N2O4/c1-5-13-48-44(6-2)46-28-38(24-26-56-32-52(7-3)34-58-35-52)20-22-50(46)54(48)42-16-11-14-40(30-42)41-15-12-17-43(31-41)55-49-19-10-9-18-45(49)47-29-39(21-23-51(47)55)25-27-57-33-53(8-4)36-59-37-53/h2,5,9-23,28-31H,7-8,24-27,32-37H2,1,3-4H3/b13-5-.
What are the key properties of 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole?
3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole has a molecular weight of 783.03 g/mol, XLogP of 11.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-9-[3-[3-[5-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]-3-ethynyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 88559792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).