9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole

C42H31F2NO — CID 167019383

IUPAC9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole
SMILESCCC(F)(F)COc1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C42H31F2NO/c1-2-42(43,44)27-46-29-13-11-12-28(26-29)30-22-23-34(32-15-4-3-14-31(30)32)35-24-25-41(36-17-6-5-16-33(35)36)45-39-20-9-7-18-37(39)38-19-8-10-21-40(38)45/h3-26H,2,27H2,1H3
InChIKeyOMCITKNQBDEBIP-UHFFFAOYSA-N
MW603.71 g/mol
LogP11.85
Rot. Bonds7

About 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole

9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole (PubChem CID 167019383) has the molecular formula C42H31F2NO and a molecular weight of 603.71 g/mol. Its IUPAC name is 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole.

Molecular Properties

Compound Name9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole
PubChem CID167019383
Molecular FormulaC42H31F2NO
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC Name9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole
SMILESCCC(F)(F)COc1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C42H31F2NO/c1-2-42(43,44)27-46-29-13-11-12-28(26-29)30-22-23-34(32-15-4-3-14-31(30)32)35-24-25-41(36-17-6-5-16-33(35)36)45-39-20-9-7-18-37(39)38-19-8-10-21-40(38)45/h3-26H,2,27H2,1H3
InChIKeyOMCITKNQBDEBIP-UHFFFAOYSA-N
XLogP11.85
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole?
The IUPAC name of 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole (CID 167019383) is 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole.
What is the SMILES notation for 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole?
The canonical SMILES for 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole is CCC(F)(F)COc1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3ccccc23)c1.
What is the InChIKey of 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole?
The InChIKey is OMCITKNQBDEBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F2NO/c1-2-42(43,44)27-46-29-13-11-12-28(26-29)30-22-23-34(32-15-4-3-14-31(30)32)35-24-25-41(36-17-6-5-16-33(35)36)45-39-20-9-7-18-37(39)38-19-8-10-21-40(38)45/h3-26H,2,27H2,1H3.
What are the key properties of 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole?
9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole has a molecular weight of 603.71 g/mol, XLogP of 11.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[3-(2,2-difluorobutoxy)phenyl]naphthalen-1-yl]naphthalen-1-yl]carbazole is sourced from PubChem (CID 167019383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).