3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole

C48H29F2N3 — CID 59306890

IUPAC3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole
SMILESFc1ccccc1-n1c2ccccc2c2cc(-c3ccc4[nH]c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6F)cc5c4c3)ccc21
InChIInChI=1S/C48H29F2N3/c49-39-11-3-7-15-47(39)52-43-13-5-1-9-33(43)37-27-31(19-23-45(37)52)29-17-21-41-35(25-29)36-26-30(18-22-42(36)51-41)32-20-24-46-38(28-32)34-10-2-6-14-44(34)53(46)48-16-8-4-12-40(48)50/h1-28,51H
InChIKeyPDELRIAATBTGOE-UHFFFAOYSA-N
MW685.78 g/mol
LogP13.13
Rot. Bonds4

About 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole

3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole (PubChem CID 59306890) has the molecular formula C48H29F2N3 and a molecular weight of 685.78 g/mol. Its IUPAC name is 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole
PubChem CID59306890
Molecular FormulaC48H29F2N3
Molecular Weight685.78 g/mol
Exact Mass685.23
IUPAC Name3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole
SMILESFc1ccccc1-n1c2ccccc2c2cc(-c3ccc4[nH]c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6F)cc5c4c3)ccc21
InChIInChI=1S/C48H29F2N3/c49-39-11-3-7-15-47(39)52-43-13-5-1-9-33(43)37-27-31(19-23-45(37)52)29-17-21-41-35(25-29)36-26-30(18-22-42(36)51-41)32-20-24-46-38(28-32)34-10-2-6-14-44(34)53(46)48-16-8-4-12-40(48)50/h1-28,51H
InChIKeyPDELRIAATBTGOE-UHFFFAOYSA-N
XLogP13.13
TPSA25.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole?
The IUPAC name of 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole (CID 59306890) is 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole.
What is the SMILES notation for 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole?
The canonical SMILES for 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole is Fc1ccccc1-n1c2ccccc2c2cc(-c3ccc4[nH]c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6F)cc5c4c3)ccc21.
What is the InChIKey of 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole?
The InChIKey is PDELRIAATBTGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29F2N3/c49-39-11-3-7-15-47(39)52-43-13-5-1-9-33(43)37-27-31(19-23-45(37)52)29-17-21-41-35(25-29)36-26-30(18-22-42(36)51-41)32-20-24-46-38(28-32)34-10-2-6-14-44(34)53(46)48-16-8-4-12-40(48)50/h1-28,51H.
What are the key properties of 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole?
3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole has a molecular weight of 685.78 g/mol, XLogP of 13.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[9-(2-fluorophenyl)carbazol-3-yl]-9H-carbazole is sourced from PubChem (CID 59306890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).