3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole

C53H43IN2S2 — CID 145169708

IUPAC3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)Cc4cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8I)s6)ccc4-5)s3)ccc21
InChIInChI=1S/C53H43IN2S2/c1-2-3-4-5-6-11-28-55-46-14-9-7-12-42(46)44-32-36(18-22-47(44)55)52-26-24-50(57-52)34-16-20-40-38(29-34)31-39-30-35(17-21-41(39)40)51-25-27-53(58-51)37-19-23-49-45(33-37)43-13-8-10-15-48(43)56(49)54/h7-10,12-27,29-30,32-33H,2-6,11,28,31H2,1H3
InChIKeySMXBDWURZIZCIQ-UHFFFAOYSA-N
MW898.98 g/mol
LogP16.82
Rot. Bonds11

About 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole

3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole (PubChem CID 145169708) has the molecular formula C53H43IN2S2 and a molecular weight of 898.98 g/mol. Its IUPAC name is 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole.

Molecular Properties

Compound Name3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole
PubChem CID145169708
Molecular FormulaC53H43IN2S2
Molecular Weight898.98 g/mol
Exact Mass898.19
IUPAC Name3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)Cc4cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8I)s6)ccc4-5)s3)ccc21
InChIInChI=1S/C53H43IN2S2/c1-2-3-4-5-6-11-28-55-46-14-9-7-12-42(46)44-32-36(18-22-47(44)55)52-26-24-50(57-52)34-16-20-40-38(29-34)31-39-30-35(17-21-41(39)40)51-25-27-53(58-51)37-19-23-49-45(33-37)43-13-8-10-15-48(43)56(49)54/h7-10,12-27,29-30,32-33H,2-6,11,28,31H2,1H3
InChIKeySMXBDWURZIZCIQ-UHFFFAOYSA-N
XLogP16.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.98
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-4,7-dihydro-2,1,3-benzothiadiazole
CID 134391337
benzene;9-octylcarbazole
CID 175067369
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
2-(9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
CID 71446326
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
9-ethyl-3-(5-thiophen-2-ylthiophen-2-yl)carbazole
CID 59403674

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole?
The IUPAC name of 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole (CID 145169708) is 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole.
What is the SMILES notation for 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole?
The canonical SMILES for 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)Cc4cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8I)s6)ccc4-5)s3)ccc21.
What is the InChIKey of 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole?
The InChIKey is SMXBDWURZIZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43IN2S2/c1-2-3-4-5-6-11-28-55-46-14-9-7-12-42(46)44-32-36(18-22-47(44)55)52-26-24-50(57-52)34-16-20-40-38(29-34)31-39-30-35(17-21-41(39)40)51-25-27-53(58-51)37-19-23-49-45(33-37)43-13-8-10-15-48(43)56(49)54/h7-10,12-27,29-30,32-33H,2-6,11,28,31H2,1H3.
What are the key properties of 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole?
3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole has a molecular weight of 898.98 g/mol, XLogP of 16.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[5-(9-iodocarbazol-3-yl)thiophen-2-yl]-9H-fluoren-2-yl]thiophen-2-yl]-9-octylcarbazole is sourced from PubChem (CID 145169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).