3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole

C52H55N3 — CID 102226013

IUPAC3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCC)cc2c2cc(-c3ccc4c(c3)c3ccccc3n4CCCC)ccc21
InChIInChI=1S/C52H55N3/c1-5-9-16-36(8-4)35-55-51-27-23-39(37-21-25-49-43(31-37)41-17-12-14-19-47(41)53(49)29-10-6-2)33-45(51)46-34-40(24-28-52(46)55)38-22-26-50-44(32-38)42-18-13-15-20-48(42)54(50)30-11-7-3/h12-15,17-28,31-34,36H,5-11,16,29-30,35H2,1-4H3
InChIKeyAKPCKBNXQIZDPB-UHFFFAOYSA-N
MW722.03 g/mol
LogP15.16
Rot. Bonds14

About 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole

3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole (PubChem CID 102226013) has the molecular formula C52H55N3 and a molecular weight of 722.03 g/mol. Its IUPAC name is 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole.

Molecular Properties

Compound Name3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
PubChem CID102226013
Molecular FormulaC52H55N3
Molecular Weight722.03 g/mol
Exact Mass721.44
IUPAC Name3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCC)cc2c2cc(-c3ccc4c(c3)c3ccccc3n4CCCC)ccc21
InChIInChI=1S/C52H55N3/c1-5-9-16-36(8-4)35-55-51-27-23-39(37-21-25-49-43(31-37)41-17-12-14-19-47(41)53(49)29-10-6-2)33-45(51)46-34-40(24-28-52(46)55)38-22-26-50-44(32-38)42-18-13-15-20-48(42)54(50)30-11-7-3/h12-15,17-28,31-34,36H,5-11,16,29-30,35H2,1-4H3
InChIKeyAKPCKBNXQIZDPB-UHFFFAOYSA-N
XLogP15.16
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.03
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(2-decyltetradecyl)carbazole
CID 86094421
9-ethyl-3-[7-(9-ethylcarbazol-3-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]carbazole
CID 101417664
1,2-dibromo-9-(2-ethylhexyl)carbazole
CID 90003854
22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 25212620
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215
9-butylcarbazol-3-ol
CID 140908966
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-[9-(2-ethylhexyl)carbazol-3-yl]anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404159
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
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole?
The IUPAC name of 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole (CID 102226013) is 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole.
What is the SMILES notation for 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole?
The canonical SMILES for 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole is CCCCC(CC)Cn1c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCC)cc2c2cc(-c3ccc4c(c3)c3ccccc3n4CCCC)ccc21.
What is the InChIKey of 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole?
The InChIKey is AKPCKBNXQIZDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3/c1-5-9-16-36(8-4)35-55-51-27-23-39(37-21-25-49-43(31-37)41-17-12-14-19-47(41)53(49)29-10-6-2)33-45(51)46-34-40(24-28-52(46)55)38-22-26-50-44(32-38)42-18-13-15-20-48(42)54(50)30-11-7-3/h12-15,17-28,31-34,36H,5-11,16,29-30,35H2,1-4H3.
What are the key properties of 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole?
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole has a molecular weight of 722.03 g/mol, XLogP of 15.16, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole is sourced from PubChem (CID 102226013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).