6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde

C49H39NOS2 — CID 88948493

IUPAC6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde
SMILESCC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(/C=C/c4cc5cc6sc(C=O)cc6cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C49H39NOS2/c1-48(2)42-11-7-5-9-38(42)40-21-18-34(27-44(40)48)50(35-19-22-41-39-10-6-8-12-43(39)49(3,4)45(41)28-35)33-16-13-30(14-17-33)15-20-36-23-31-25-47-32(26-46(31)52-36)24-37(29-51)53-47/h5,7-9,11-29H,6,10H2,1-4H3/b20-15+
InChIKeyOCXGNFZNCFRVFZ-HMMYKYKNSA-N
MW721.99 g/mol
LogP14.27
Rot. Bonds6

About 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde

6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde (PubChem CID 88948493) has the molecular formula C49H39NOS2 and a molecular weight of 721.99 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde.

Molecular Properties

Compound Name6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde
PubChem CID88948493
Molecular FormulaC49H39NOS2
Molecular Weight721.99 g/mol
Exact Mass721.25
IUPAC Name6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde
SMILESCC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(/C=C/c4cc5cc6sc(C=O)cc6cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C49H39NOS2/c1-48(2)42-11-7-5-9-38(42)40-21-18-34(27-44(40)48)50(35-19-22-41-39-10-6-8-12-43(39)49(3,4)45(41)28-35)33-16-13-30(14-17-33)15-20-36-23-31-25-47-32(26-46(31)52-36)24-37(29-51)53-47/h5,7-9,11-29H,6,10H2,1-4H3/b20-15+
InChIKeyOCXGNFZNCFRVFZ-HMMYKYKNSA-N
XLogP14.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.99
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-11-N,17-N-bis(9,9-dimethylfluoren-2-yl)-8,8,14,14,22,22-hexamethyl-5-N,11-N,17-N-trinaphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
CID 89065475
N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)-3,4-dihydrofluoren-2-yl]ethenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 89189714
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzaldehyde
CID 58098593
2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
CID 58883844
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
7'-[(E)-2-[7-(dinaphthalen-2-ylamino)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2-yl]ethenyl]-N,N-dinaphthalen-2-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 89335584
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 162362975
(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid
CID 159730497
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 155114067
9-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-9-N,10-N-bis(9,9-dimethylfluoren-2-yl)-10-N-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene-9,10-diamine
CID 89187193
5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde
CID 58988517
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 90889703

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde?
The IUPAC name of 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde (CID 88948493) is 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde.
What is the SMILES notation for 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde?
The canonical SMILES for 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde is CC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(/C=C/c4cc5cc6sc(C=O)cc6cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde?
The InChIKey is OCXGNFZNCFRVFZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C49H39NOS2/c1-48(2)42-11-7-5-9-38(42)40-21-18-34(27-44(40)48)50(35-19-22-41-39-10-6-8-12-43(39)49(3,4)45(41)28-35)33-16-13-30(14-17-33)15-20-36-23-31-25-47-32(26-46(31)52-36)24-37(29-51)53-47/h5,7-9,11-29H,6,10H2,1-4H3/b20-15+.
What are the key properties of 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde?
6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde has a molecular weight of 721.99 g/mol, XLogP of 14.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde is sourced from PubChem (CID 88948493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).