2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole

C54H64N2O6 — CID 137418059

IUPAC2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole
SMILESCCC1(COCCCCCOCc2ccc3c(c2)c2c(ccc4c5cc(COCCCCCOCC6(CC)COC6)ccc5n(-c5ccccc5)c42)n3-c2ccccc2)COC1
InChIInChI=1S/C54H64N2O6/c1-3-53(37-61-38-53)35-59-29-15-7-13-27-57-33-41-21-24-48-46(31-41)45-23-26-50-51(52(45)56(48)44-19-11-6-12-20-44)47-32-42(22-25-49(47)55(50)43-17-9-5-10-18-43)34-58-28-14-8-16-30-60-36-54(4-2)39-62-40-54/h5-6,9-12,17-26,31-32H,3-4,7-8,13-16,27-30,33-40H2,1-2H3
InChIKeyZKYJUCUMFTYUQF-UHFFFAOYSA-N
MW837.11 g/mol
LogP12.14
Rot. Bonds24

About 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole

2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole (PubChem CID 137418059) has the molecular formula C54H64N2O6 and a molecular weight of 837.11 g/mol. Its IUPAC name is 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole
PubChem CID137418059
Molecular FormulaC54H64N2O6
Molecular Weight837.11 g/mol
Exact Mass836.48
IUPAC Name2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole
SMILESCCC1(COCCCCCOCc2ccc3c(c2)c2c(ccc4c5cc(COCCCCCOCC6(CC)COC6)ccc5n(-c5ccccc5)c42)n3-c2ccccc2)COC1
InChIInChI=1S/C54H64N2O6/c1-3-53(37-61-38-53)35-59-29-15-7-13-27-57-33-41-21-24-48-46(31-41)45-23-26-50-51(52(45)56(48)44-19-11-6-12-20-44)47-32-42(22-25-49(47)55(50)43-17-9-5-10-18-43)34-58-28-14-8-16-30-60-36-54(4-2)39-62-40-54/h5-6,9-12,17-26,31-32H,3-4,7-8,13-16,27-30,33-40H2,1-2H3
InChIKeyZKYJUCUMFTYUQF-UHFFFAOYSA-N
XLogP12.14
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole
CID 137418183
3-(butoxymethyl)-3-ethyloxetane;3-ethyl-3-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxymethyl]oxetane;3-ethyl-3-[[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]methoxymethyl]oxetane;3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 159566916
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
CID 137418169
4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-[4-[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 137418235
3-ethyl-3-[5-[[4-[10-[9-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,3-b][1]benzothiol-2-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
CID 137418170
3-ethyl-3-[5-[[4-[4-[10-[4-[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenoxy]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane
CID 137418050
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
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
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
3-ethyl-3-(4-methoxybutoxymethyl)oxetane;3-ethyl-3-(6-methoxyhexoxymethyl)oxetane;3-ethyl-3-(5-methoxypentoxymethyl)oxetane;3-ethyl-3-(3-methoxypropoxymethyl)oxetane
CID 157403854
12-[3-(3-butylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170176958

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole?
The IUPAC name of 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole (CID 137418059) is 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole.
What is the SMILES notation for 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole?
The canonical SMILES for 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole is CCC1(COCCCCCOCc2ccc3c(c2)c2c(ccc4c5cc(COCCCCCOCC6(CC)COC6)ccc5n(-c5ccccc5)c42)n3-c2ccccc2)COC1.
What is the InChIKey of 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole?
The InChIKey is ZKYJUCUMFTYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2O6/c1-3-53(37-61-38-53)35-59-29-15-7-13-27-57-33-41-21-24-48-46(31-41)45-23-26-50-51(52(45)56(48)44-19-11-6-12-20-44)47-32-42(22-25-49(47)55(50)43-17-9-5-10-18-43)34-58-28-14-8-16-30-60-36-54(4-2)39-62-40-54/h5-6,9-12,17-26,31-32H,3-4,7-8,13-16,27-30,33-40H2,1-2H3.
What are the key properties of 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole?
2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole has a molecular weight of 837.11 g/mol, XLogP of 12.14, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-5,12-diphenylindolo[3,2-c]carbazole is sourced from PubChem (CID 137418059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).