5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde

C30H29NO2S2 — CID 141456371

IUPAC5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCn1c2ccc(-c3ccc(C=O)s3)cc2c2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C30H29NO2S2/c1-2-3-4-5-6-7-16-31-27-12-8-21(29-14-10-23(19-32)34-29)17-25(27)26-18-22(9-13-28(26)31)30-15-11-24(20-33)35-30/h8-15,17-20H,2-7,16H2,1H3
InChIKeyYRPNNIQNQFPYGQ-UHFFFAOYSA-N
MW499.70 g/mol
LogP9.24
Rot. Bonds11

About 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde

5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde (PubChem CID 141456371) has the molecular formula C30H29NO2S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
PubChem CID141456371
Molecular FormulaC30H29NO2S2
Molecular Weight499.70 g/mol
Exact Mass499.16
IUPAC Name5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCn1c2ccc(-c3ccc(C=O)s3)cc2c2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C30H29NO2S2/c1-2-3-4-5-6-7-16-31-27-12-8-21(29-14-10-23(19-32)34-29)17-25(27)26-18-22(9-13-28(26)31)30-15-11-24(20-33)35-30/h8-15,17-20H,2-7,16H2,1H3
InChIKeyYRPNNIQNQFPYGQ-UHFFFAOYSA-N
XLogP9.24
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
CID 175666510
5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
CID 142714304
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
3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole
CID 145169708
9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde (CID 141456371) is 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde is CCCCCCCCn1c2ccc(-c3ccc(C=O)s3)cc2c2cc(-c3ccc(C=O)s3)ccc21.
What is the InChIKey of 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde?
The InChIKey is YRPNNIQNQFPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S2/c1-2-3-4-5-6-7-16-31-27-12-8-21(29-14-10-23(19-32)34-29)17-25(27)26-18-22(9-13-28(26)31)30-15-11-24(20-33)35-30/h8-15,17-20H,2-7,16H2,1H3.
What are the key properties of 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde?
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde has a molecular weight of 499.70 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 141456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).