7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C53H56BN3O2S3 — CID 163823322

IUPAC7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC=CC(B1OC(C)(C)C(C)(C)O1)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C)c7ccccc7)s6)c6nsnc56)s4)cc3n(C(C)CCCCCCCC)c2c1
InChIInChI=1S/C53H56BN3O2S3/c1-9-11-12-13-14-16-19-34(3)57-44-32-37(43(10-2)54-58-52(5,6)53(7,8)59-54)22-24-39(44)40-25-23-38(33-45(40)57)47-29-31-49(61-47)42-27-26-41(50-51(42)56-62-55-50)48-30-28-46(60-48)35(4)36-20-17-15-18-21-36/h10,15,17-18,20-34,43H,2,4,9,11-14,16,19H2,1,3,5-8H3
InChIKeyNXHDPTBJFSSSLO-UHFFFAOYSA-N
MW874.06 g/mol
LogP16.20
Rot. Bonds16

About 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 163823322) has the molecular formula C53H56BN3O2S3 and a molecular weight of 874.06 g/mol. Its IUPAC name is 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID163823322
Molecular FormulaC53H56BN3O2S3
Molecular Weight874.06 g/mol
Exact Mass873.36
IUPAC Name7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC=CC(B1OC(C)(C)C(C)(C)O1)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C)c7ccccc7)s6)c6nsnc56)s4)cc3n(C(C)CCCCCCCC)c2c1
InChIInChI=1S/C53H56BN3O2S3/c1-9-11-12-13-14-16-19-34(3)57-44-32-37(43(10-2)54-58-52(5,6)53(7,8)59-54)22-24-39(44)40-25-23-38(33-45(40)57)47-29-31-49(61-47)42-27-26-41(50-51(42)56-62-55-50)48-30-28-46(60-48)35(4)36-20-17-15-18-21-36/h10,15,17-18,20-34,43H,2,4,9,11-14,16,19H2,1,3,5-8H3
InChIKeyNXHDPTBJFSSSLO-UHFFFAOYSA-N
XLogP16.20
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.06
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole 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

4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122365492
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102583438
7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 131972390
2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile
CID 131972535
N-butan-2-yl-4-[5-[4-[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
CID 155055966
2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500615
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-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),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4-[4-[5-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 121440334
4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155032635
4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58261060
4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
CID 102221956

Frequently Asked Questions

What is the IUPAC name of 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 163823322) is 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is C=CC(B1OC(C)(C)C(C)(C)O1)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C)c7ccccc7)s6)c6nsnc56)s4)cc3n(C(C)CCCCCCCC)c2c1.
What is the InChIKey of 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is NXHDPTBJFSSSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56BN3O2S3/c1-9-11-12-13-14-16-19-34(3)57-44-32-37(43(10-2)54-58-52(5,6)53(7,8)59-54)22-24-39(44)40-25-23-38(33-45(40)57)47-29-31-49(61-47)42-27-26-41(50-51(42)56-62-55-50)48-30-28-46(60-48)35(4)36-20-17-15-18-21-36/h10,15,17-18,20-34,43H,2,4,9,11-14,16,19H2,1,3,5-8H3.
What are the key properties of 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 874.06 g/mol, XLogP of 16.20, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[9-decan-2-yl-7-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbazol-2-yl]thiophen-2-yl]-4-[5-(1-phenylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 163823322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).