4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine

C55H44N4S — CID 143830621

IUPAC4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCCCC(C)(c1ccc2c(c1)c1ccccc1n2C(CC)c1ccc2c(c1)c1ccccc1n2-c1ccnc2c1sc1ccccc12)n1c2ccccc2c2ccccc21
InChIInChI=1S/C55H44N4S/c1-4-31-55(3,59-49-23-13-8-16-37(49)38-17-9-14-24-50(38)59)36-27-29-48-43(34-36)40-19-7-11-21-45(40)57(48)44(5-2)35-26-28-47-42(33-35)39-18-6-12-22-46(39)58(47)51-30-32-56-53-41-20-10-15-25-52(41)60-54(51)53/h6-30,32-34,44H,4-5,31H2,1-3H3
InChIKeyOEOMBSDXTVMLIW-UHFFFAOYSA-N
MW793.05 g/mol
LogP15.33
Rot. Bonds8

About 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine

4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 143830621) has the molecular formula C55H44N4S and a molecular weight of 793.05 g/mol. Its IUPAC name is 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID143830621
Molecular FormulaC55H44N4S
Molecular Weight793.05 g/mol
Exact Mass792.33
IUPAC Name4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCCCC(C)(c1ccc2c(c1)c1ccccc1n2C(CC)c1ccc2c(c1)c1ccccc1n2-c1ccnc2c1sc1ccccc12)n1c2ccccc2c2ccccc21
InChIInChI=1S/C55H44N4S/c1-4-31-55(3,59-49-23-13-8-16-37(49)38-17-9-14-24-50(38)59)36-27-29-48-43(34-36)40-19-7-11-21-45(40)57(48)44(5-2)35-26-28-47-42(33-35)39-18-6-12-22-46(39)58(47)51-30-32-56-53-41-20-10-15-25-52(41)60-54(51)53/h6-30,32-34,44H,4-5,31H2,1-3H3
InChIKeyOEOMBSDXTVMLIW-UHFFFAOYSA-N
XLogP15.33
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.05
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine (CID 143830621) is 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine is CCCC(C)(c1ccc2c(c1)c1ccccc1n2C(CC)c1ccc2c(c1)c1ccccc1n2-c1ccnc2c1sc1ccccc12)n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is OEOMBSDXTVMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4S/c1-4-31-55(3,59-49-23-13-8-16-37(49)38-17-9-14-24-50(38)59)36-27-29-48-43(34-36)40-19-7-11-21-45(40)57(48)44(5-2)35-26-28-47-42(33-35)39-18-6-12-22-46(39)58(47)51-30-32-56-53-41-20-10-15-25-52(41)60-54(51)53/h6-30,32-34,44H,4-5,31H2,1-3H3.
What are the key properties of 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine?
4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 793.05 g/mol, XLogP of 15.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-(2-carbazol-9-ylpentan-2-yl)carbazol-9-yl]propyl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 143830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).