4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde

C65H65N3O5 — CID 130366546

IUPAC4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde
SMILESCCCCOc1ccc2c(c1)c1cc(OCCCC)ccc1n2-c1ccc(-c2ccccc2N(c2ccc(C=O)cc2)c2ccc(-n3c4ccc(OCCCC)cc4c4cc(OCCCC)ccc43)cc2)cc1
InChIInChI=1S/C65H65N3O5/c1-5-9-37-70-52-29-33-62-57(41-52)58-42-53(71-38-10-6-2)30-34-63(58)67(62)50-23-19-47(20-24-50)56-15-13-14-16-61(56)66(48-21-17-46(45-69)18-22-48)49-25-27-51(28-26-49)68-64-35-31-54(72-39-11-7-3)43-59(64)60-44-55(32-36-65(60)68)73-40-12-8-4/h13-36,41-45H,5-12,37-40H2,1-4H3
InChIKeyAQXKPSLNXPYSRV-UHFFFAOYSA-N
MW968.25 g/mol
LogP17.55
Rot. Bonds23

About 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde

4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde (PubChem CID 130366546) has the molecular formula C65H65N3O5 and a molecular weight of 968.25 g/mol. Its IUPAC name is 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde.

Molecular Properties

Compound Name4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde
PubChem CID130366546
Molecular FormulaC65H65N3O5
Molecular Weight968.25 g/mol
Exact Mass967.49
IUPAC Name4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde
SMILESCCCCOc1ccc2c(c1)c1cc(OCCCC)ccc1n2-c1ccc(-c2ccccc2N(c2ccc(C=O)cc2)c2ccc(-n3c4ccc(OCCCC)cc4c4cc(OCCCC)ccc43)cc2)cc1
InChIInChI=1S/C65H65N3O5/c1-5-9-37-70-52-29-33-62-57(41-52)58-42-53(71-38-10-6-2)30-34-63(58)67(62)50-23-19-47(20-24-50)56-15-13-14-16-61(56)66(48-21-17-46(45-69)18-22-48)49-25-27-51(28-26-49)68-64-35-31-54(72-39-11-7-3)43-59(64)60-44-55(32-36-65(60)68)73-40-12-8-4/h13-36,41-45H,5-12,37-40H2,1-4H3
InChIKeyAQXKPSLNXPYSRV-UHFFFAOYSA-N
XLogP17.55
TPSA67.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.25
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[6-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenoxy]hexyl-ethylamino]benzaldehyde
CID 89353823
9-phenyl-N-(2-phenylphenyl)-N-[4-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 167019949
4-[3-(N-[9-(4-methoxyphenyl)carbazol-3-yl]-4-phenylanilino)carbazol-9-yl]benzaldehyde
CID 126585558
N,N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylaniline;2-phenyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;2-phenyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 158204517
5,9-diphenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)carbazol-3-amine
CID 169010302
2-(4-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline
CID 121329642
N-(4-carbazol-9-ylphenyl)-5,9-diphenyl-N-(2-phenylphenyl)carbazol-3-amine
CID 169010216
9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine
CID 58921997
N-(4-naphthalen-1-ylphenyl)-7-phenyl-N-(2-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847541
5,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(2-phenylphenyl)carbazol-3-amine
CID 169009793
4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[6-[6-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(4-formylphenyl)anilino]phenyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]anilino]phenyl]benzaldehyde
CID 90164145
9-(4-ethoxyphenyl)carbazole-3-carbaldehyde
CID 140847862

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde?
The IUPAC name of 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde (CID 130366546) is 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde.
What is the SMILES notation for 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde?
The canonical SMILES for 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde is CCCCOc1ccc2c(c1)c1cc(OCCCC)ccc1n2-c1ccc(-c2ccccc2N(c2ccc(C=O)cc2)c2ccc(-n3c4ccc(OCCCC)cc4c4cc(OCCCC)ccc43)cc2)cc1.
What is the InChIKey of 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde?
The InChIKey is AQXKPSLNXPYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65N3O5/c1-5-9-37-70-52-29-33-62-57(41-52)58-42-53(71-38-10-6-2)30-34-63(58)67(62)50-23-19-47(20-24-50)56-15-13-14-16-61(56)66(48-21-17-46(45-69)18-22-48)49-25-27-51(28-26-49)68-64-35-31-54(72-39-11-7-3)43-59(64)60-44-55(32-36-65(60)68)73-40-12-8-4/h13-36,41-45H,5-12,37-40H2,1-4H3.
What are the key properties of 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde?
4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde has a molecular weight of 968.25 g/mol, XLogP of 17.55, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-dibutoxycarbazol-9-yl)-N-[2-[4-(3,6-dibutoxycarbazol-9-yl)phenyl]phenyl]anilino]benzaldehyde is sourced from PubChem (CID 130366546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).