5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde

C41H36N2OS — CID 102491581

IUPAC5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
SMILESCCCCCCn1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C41H36N2OS/c1-2-3-4-11-26-42-39-23-18-31(27-37(39)38-28-32(19-24-40(38)42)41-25-22-36(29-44)45-41)30-16-20-35(21-17-30)43(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-25,27-29H,2-4,11,26H2,1H3
InChIKeyCVQGQORHZHPGBN-UHFFFAOYSA-N
MW604.82 g/mol
LogP12.05
Rot. Bonds11

About 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde

5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde (PubChem CID 102491581) has the molecular formula C41H36N2OS and a molecular weight of 604.82 g/mol. Its IUPAC name is 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
PubChem CID102491581
Molecular FormulaC41H36N2OS
Molecular Weight604.82 g/mol
Exact Mass604.25
IUPAC Name5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
SMILESCCCCCCn1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C41H36N2OS/c1-2-3-4-11-26-42-39-23-18-31(27-37(39)38-28-32(19-24-40(38)42)41-25-22-36(29-44)45-41)30-16-20-35(21-17-30)43(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-25,27-29H,2-4,11,26H2,1H3
InChIKeyCVQGQORHZHPGBN-UHFFFAOYSA-N
XLogP12.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
4-[9-dodecyl-6,8-bis[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 102495876
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
9-ethyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]carbazole-3-carbaldehyde
CID 156767867
9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 142740904
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
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,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
CID 131970444
4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
CID 143088809
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487

Frequently Asked Questions

What is the IUPAC name of 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde (CID 102491581) is 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde is CCCCCCn1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc(C=O)s3)ccc21.
What is the InChIKey of 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde?
The InChIKey is CVQGQORHZHPGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2OS/c1-2-3-4-11-26-42-39-23-18-31(27-37(39)38-28-32(19-24-40(38)42)41-25-22-36(29-44)45-41)30-16-20-35(21-17-30)43(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-25,27-29H,2-4,11,26H2,1H3.
What are the key properties of 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde?
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde has a molecular weight of 604.82 g/mol, XLogP of 12.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102491581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).