4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde

C57H50N4O2 — CID 89353823

IUPAC4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde
SMILESCCN(CCCCCCOc1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C57H50N4O2/c1-2-58(43-25-23-42(41-62)24-26-43)39-13-3-4-14-40-63-49-37-35-46(36-38-49)59(44-27-31-47(32-28-44)60-54-19-9-5-15-50(54)51-16-6-10-20-55(51)60)45-29-33-48(34-30-45)61-56-21-11-7-17-52(56)53-18-8-12-22-57(53)61/h5-12,15-38,41H,2-4,13-14,39-40H2,1H3
InChIKeyISNJNVQUDMWWPN-UHFFFAOYSA-N
MW823.05 g/mol
LogP14.63
Rot. Bonds16

About 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde

4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde (PubChem CID 89353823) has the molecular formula C57H50N4O2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde.

Molecular Properties

Compound Name4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde
PubChem CID89353823
Molecular FormulaC57H50N4O2
Molecular Weight823.05 g/mol
Exact Mass822.39
IUPAC Name4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde
SMILESCCN(CCCCCCOc1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C57H50N4O2/c1-2-58(43-25-23-42(41-62)24-26-43)39-13-3-4-14-40-63-49-37-35-46(36-38-49)59(44-27-31-47(32-28-44)60-54-19-9-5-15-50(54)51-16-6-10-20-55(51)60)45-29-33-48(34-30-45)61-56-21-11-7-17-52(56)53-18-8-12-22-57(53)61/h5-12,15-38,41H,2-4,13-14,39-40H2,1H3
InChIKeyISNJNVQUDMWWPN-UHFFFAOYSA-N
XLogP14.63
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde
CID 130366546
9-(4-ethoxyphenyl)carbazole-3-carbaldehyde
CID 140847862
4-[3-(N-[9-(4-methoxyphenyl)carbazol-3-yl]-4-phenylanilino)carbazol-9-yl]benzaldehyde
CID 126585558
9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 130472931
4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]benzaldehyde
CID 24814953
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
9H-carbazole;9-[4-(4-dodecoxyphenyl)phenyl]carbazole
CID 161246536
4-icosoxybenzaldehyde
CID 23127488
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
4-[[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]iminomethyl]-N,N-diethylaniline
CID 132940991
4-N,4-N-bis[4-(N-[9-[4-(1,3-dioxolan-2-yl)phenyl]carbazol-3-yl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine;4-[3-(N-[4-[N-[4-(N-[9-(4-formylphenyl)carbazol-3-yl]anilino)phenyl]-4-(N-phenylanilino)anilino]phenyl]anilino)carbazol-9-yl]benzaldehyde
CID 162137498
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde?
The IUPAC name of 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde (CID 89353823) is 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde.
What is the SMILES notation for 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde?
The canonical SMILES for 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde is CCN(CCCCCCOc1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)c1ccc(C=O)cc1.
What is the InChIKey of 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde?
The InChIKey is ISNJNVQUDMWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N4O2/c1-2-58(43-25-23-42(41-62)24-26-43)39-13-3-4-14-40-63-49-37-35-46(36-38-49)59(44-27-31-47(32-28-44)60-54-19-9-5-15-50(54)51-16-6-10-20-55(51)60)45-29-33-48(34-30-45)61-56-21-11-7-17-52(56)53-18-8-12-22-57(53)61/h5-12,15-38,41H,2-4,13-14,39-40H2,1H3.
What are the key properties of 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde?
4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde has a molecular weight of 823.05 g/mol, XLogP of 14.63, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde is sourced from PubChem (CID 89353823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).