5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C43H45NO3S2 — CID 139256580

IUPAC5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)c3ccccc23)cc1
InChIInChI=1S/C43H45NO3S2/c1-3-5-7-11-29-46-34-19-15-32(16-20-34)44(33-17-21-35(22-18-33)47-30-12-8-6-4-2)40-25-24-39(37-13-9-10-14-38(37)40)41-27-28-43(49-41)42-26-23-36(31-45)48-42/h9-10,13-28,31H,3-8,11-12,29-30H2,1-2H3
InChIKeySKVASAKNUHIZQV-UHFFFAOYSA-N
MW687.97 g/mol
LogP13.50
Rot. Bonds18

About 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256580) has the molecular formula C43H45NO3S2 and a molecular weight of 687.97 g/mol. Its IUPAC name is 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256580
Molecular FormulaC43H45NO3S2
Molecular Weight687.97 g/mol
Exact Mass687.28
IUPAC Name5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)c3ccccc23)cc1
InChIInChI=1S/C43H45NO3S2/c1-3-5-7-11-29-46-34-19-15-32(16-20-34)44(33-17-21-35(22-18-33)47-30-12-8-6-4-2)40-25-24-39(37-13-9-10-14-38(37)40)41-27-28-43(49-41)42-26-23-36(31-45)48-42/h9-10,13-28,31H,3-8,11-12,29-30H2,1-2H3
InChIKeySKVASAKNUHIZQV-UHFFFAOYSA-N
XLogP13.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.97
LogP ≤ 513.50
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

5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
CID 86726979
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890322
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-icosoxybenzaldehyde
CID 23127488
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 59582557
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256580) is 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)c3ccccc23)cc1.
What is the InChIKey of 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is SKVASAKNUHIZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45NO3S2/c1-3-5-7-11-29-46-34-19-15-32(16-20-34)44(33-17-21-35(22-18-33)47-30-12-8-6-4-2)40-25-24-39(37-13-9-10-14-38(37)40)41-27-28-43(49-41)42-26-23-36(31-45)48-42/h9-10,13-28,31H,3-8,11-12,29-30H2,1-2H3.
What are the key properties of 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 687.97 g/mol, XLogP of 13.50, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)naphthalen-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).