9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole

C45H51N3 — CID 122216627

IUPAC9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cncc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)c3)ccc21
InChIInChI=1S/C45H51N3/c1-3-5-7-9-11-17-27-47-42-21-15-13-19-38(42)40-30-34(23-25-44(40)47)36-29-37(33-46-32-36)35-24-26-45-41(31-35)39-20-14-16-22-43(39)48(45)28-18-12-10-8-6-4-2/h13-16,19-26,29-33H,3-12,17-18,27-28H2,1-2H3
InChIKeyLORORAURKWCDOL-UHFFFAOYSA-N
MW633.92 g/mol
LogP13.35
Rot. Bonds16

About 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole

9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole (PubChem CID 122216627) has the molecular formula C45H51N3 and a molecular weight of 633.92 g/mol. Its IUPAC name is 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole.

Molecular Properties

Compound Name9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
PubChem CID122216627
Molecular FormulaC45H51N3
Molecular Weight633.92 g/mol
Exact Mass633.41
IUPAC Name9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cncc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)c3)ccc21
InChIInChI=1S/C45H51N3/c1-3-5-7-9-11-17-27-47-42-21-15-13-19-38(42)40-30-34(23-25-44(40)47)36-29-37(33-46-32-36)35-24-26-45-41(31-35)39-20-14-16-22-43(39)48(45)28-18-12-10-8-6-4-2/h13-16,19-26,29-33H,3-12,17-18,27-28H2,1-2H3
InChIKeyLORORAURKWCDOL-UHFFFAOYSA-N
XLogP13.35
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole 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

9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
CID 132603981
(9-dodecylcarbazol-3-yl)methanol
CID 151995019
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
2-dodecoxy-9-dodecylcarbazole
CID 15163810
2-octoxy-9-octylcarbazole
CID 15163804
9-octadecyl-2-octoxycarbazole
CID 15163807
5-(9-propylcarbazol-3-yl)-1,3-oxazole
CID 86271152

Frequently Asked Questions

What is the IUPAC name of 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole?
The IUPAC name of 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole (CID 122216627) is 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole.
What is the SMILES notation for 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole?
The canonical SMILES for 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole is CCCCCCCCn1c2ccccc2c2cc(-c3cncc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)c3)ccc21.
What is the InChIKey of 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole?
The InChIKey is LORORAURKWCDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N3/c1-3-5-7-9-11-17-27-47-42-21-15-13-19-38(42)40-30-34(23-25-44(40)47)36-29-37(33-46-32-36)35-24-26-45-41(31-35)39-20-14-16-22-43(39)48(45)28-18-12-10-8-6-4-2/h13-16,19-26,29-33H,3-12,17-18,27-28H2,1-2H3.
What are the key properties of 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole?
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole has a molecular weight of 633.92 g/mol, XLogP of 13.35, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole is sourced from PubChem (CID 122216627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).