3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole

C44H39N3 — CID 66910273

IUPAC3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C44H39N3/c1-3-5-14-30(4-2)29-45-39-25-23-31(46-41-19-10-6-15-33(41)34-16-7-11-20-42(34)46)27-37(39)38-28-32(24-26-40(38)45)47-43-21-12-8-17-35(43)36-18-9-13-22-44(36)47/h6-13,15-28,30H,3-5,14,29H2,1-2H3
InChIKeyQQEAKKMJHBCNRT-UHFFFAOYSA-N
MW609.82 g/mol
LogP12.21
Rot. Bonds8

About 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole

3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole (PubChem CID 66910273) has the molecular formula C44H39N3 and a molecular weight of 609.82 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole
PubChem CID66910273
Molecular FormulaC44H39N3
Molecular Weight609.82 g/mol
Exact Mass609.31
IUPAC Name3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C44H39N3/c1-3-5-14-30(4-2)29-45-39-25-23-31(46-41-19-10-6-15-33(41)34-16-7-11-20-42(34)46)27-37(39)38-28-32(24-26-40(38)45)47-43-21-12-8-17-35(43)36-18-9-13-22-44(36)47/h6-13,15-28,30H,3-5,14,29H2,1-2H3
InChIKeyQQEAKKMJHBCNRT-UHFFFAOYSA-N
XLogP12.21
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole (CID 66910273) is 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole is CCCCC(CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole?
The InChIKey is QQEAKKMJHBCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3/c1-3-5-14-30(4-2)29-45-39-25-23-31(46-41-19-10-6-15-33(41)34-16-7-11-20-42(34)46)27-37(39)38-28-32(24-26-40(38)45)47-43-21-12-8-17-35(43)36-18-9-13-22-44(36)47/h6-13,15-28,30H,3-5,14,29H2,1-2H3.
What are the key properties of 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole?
3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole has a molecular weight of 609.82 g/mol, XLogP of 12.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-(2-ethylhexyl)carbazole is sourced from PubChem (CID 66910273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).